tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine

C76H87Cl6N13O14 — CID 172921092

IUPACtert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine
SMILESC#CC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(-c3ccc(Cl)cc3)no2)C1.N#CN1CC[C@@H](NC(=O)c2cc(-c3ccc(Cl)cc3)no2)C1.O/N=C(\Cl)c1ccc(Cl)cc1.O/N=C/c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O4.C15H13ClN4O2.C12H18N2O3.C9H18N2O2.C7H5Cl2NO.C7H6ClNO.C7H5ClO/c1-19(2,3)26-18(25)23-9-8-14(11-23)21-17(24)16-10-15(22-27-16)12-4-6-13(20)7-5-12;16-11-3-1-10(2-4-11)13-7-14(22-19-13)15(21)18-12-5-6-20(8-12)9-17;1-5-10(15)13-9-6-7-14(8-9)11(16)17-12(2,3)4;1-9(2,3)13-8(12)11-5-4-7(10)6-11;8-6-3-1-5(2-4-6)7(9)10-11;8-7-3-1-6(2-4-7)5-9-10;8-7-3-1-6(5-9)2-4-7/h4-7,10,14H,8-9,11H2,1-3H3,(H,21,24);1-4,7,12H,5-6,8H2,(H,18,21);1,9H,6-8H2,2-4H3,(H,13,15);7H,4-6,10H2,1-3H3;1-4,11H;1-5,10H;1-5H/b;;;;10-7-;9-5+;/t14-;12-;9-;7-;;;/m1111.../s1
InChIKeyXBFVSEMXWRRHSR-AEMCDVDUSA-N
MW1619.33 g/mol
LogP14.73
Rot. Bonds10

About tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine (PubChem CID 172921092) has the molecular formula C76H87Cl6N13O14 and a molecular weight of 1619.33 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Nametert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine
PubChem CID172921092
Molecular FormulaC76H87Cl6N13O14
Molecular Weight1619.33 g/mol
Exact Mass1615.46
IUPAC Nametert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine
SMILESC#CC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(-c3ccc(Cl)cc3)no2)C1.N#CN1CC[C@@H](NC(=O)c2cc(-c3ccc(Cl)cc3)no2)C1.O/N=C(\Cl)c1ccc(Cl)cc1.O/N=C/c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O4.C15H13ClN4O2.C12H18N2O3.C9H18N2O2.C7H5Cl2NO.C7H6ClNO.C7H5ClO/c1-19(2,3)26-18(25)23-9-8-14(11-23)21-17(24)16-10-15(22-27-16)12-4-6-13(20)7-5-12;16-11-3-1-10(2-4-11)13-7-14(22-19-13)15(21)18-12-5-6-20(8-12)9-17;1-5-10(15)13-9-6-7-14(8-9)11(16)17-12(2,3)4;1-9(2,3)13-8(12)11-5-4-7(10)6-11;8-6-3-1-5(2-4-6)7(9)10-11;8-7-3-1-6(2-4-7)5-9-10;8-7-3-1-6(5-9)2-4-7/h4-7,10,14H,8-9,11H2,1-3H3,(H,21,24);1-4,7,12H,5-6,8H2,(H,18,21);1,9H,6-8H2,2-4H3,(H,13,15);7H,4-6,10H2,1-3H3;1-4,11H;1-5,10H;1-5H/b;;;;10-7-;9-5+;/t14-;12-;9-;7-;;;/m1111.../s1
InChIKeyXBFVSEMXWRRHSR-AEMCDVDUSA-N
XLogP14.73
TPSA363.28 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001619.33
LogP ≤ 514.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine with MolForge

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Related Compounds

N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 122590495
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-ethyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
CID 170247442
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 66757274
azane;tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate;bis(tert-butyl 4-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]piperazine-1-carboxylate);tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(E)-hydroxyiminomethyl]phenyl]piperazine-1-carboxylate;hypochlorous acid;methane;N-[[3-(4-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;prop-2-en-1-ol;N-prop-2-enylacetamide
CID 172936658
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
CID 162678154
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate
CID 172983410
tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
CID 172648294
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
CID 164881495

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine?
The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine (CID 172921092) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine.
What is the SMILES notation for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine?
The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine is C#CC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(-c3ccc(Cl)cc3)no2)C1.N#CN1CC[C@@H](NC(=O)c2cc(-c3ccc(Cl)cc3)no2)C1.O/N=C(\Cl)c1ccc(Cl)cc1.O/N=C/c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine?
The InChIKey is XBFVSEMXWRRHSR-AEMCDVDUSA-N. The full InChI is InChI=1S/C19H22ClN3O4.C15H13ClN4O2.C12H18N2O3.C9H18N2O2.C7H5Cl2NO.C7H6ClNO.C7H5ClO/c1-19(2,3)26-18(25)23-9-8-14(11-23)21-17(24)16-10-15(22-27-16)12-4-6-13(20)7-5-12;16-11-3-1-10(2-4-11)13-7-14(22-19-13)15(21)18-12-5-6-20(8-12)9-17;1-5-10(15)13-9-6-7-14(8-9)11(16)17-12(2,3)4;1-9(2,3)13-8(12)11-5-4-7(10)6-11;8-6-3-1-5(2-4-6)7(9)10-11;8-7-3-1-6(2-4-7)5-9-10;8-7-3-1-6(5-9)2-4-7/h4-7,10,14H,8-9,11H2,1-3H3,(H,21,24);1-4,7,12H,5-6,8H2,(H,18,21);1,9H,6-8H2,2-4H3,(H,13,15);7H,4-6,10H2,1-3H3;1-4,11H;1-5,10H;1-5H/b;;;;10-7-;9-5+;/t14-;12-;9-;7-;;;/m1111.../s1.
What are the key properties of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine?
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine has a molecular weight of 1619.33 g/mol, XLogP of 14.73, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[3-(4-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(prop-2-ynoylamino)pyrrolidine-1-carboxylate;4-chlorobenzaldehyde;(1Z)-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(4-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,2-oxazole-5-carboxamide;(NE)-N-[(4-chlorophenyl)methylidene]hydroxylamine is sourced from PubChem (CID 172921092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).