tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone

C64H94ClN13O16 — CID 158066283

IUPACtert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone
SMILESC.CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CNc1ccc(C(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1N.CNc1ccc(C(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-].CNc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O5.C18H28N4O3.C10H20N2O2.C9H10N2O3.C8H6ClNO3.CH4/c1-18(2,3)27-17(24)20-13-6-5-9-21(11-13)16(23)12-7-8-14(19-4)15(10-12)22(25)26;1-18(2,3)25-17(24)21-13-6-5-9-22(11-13)16(23)12-7-8-15(20-4)14(19)10-12;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-6(12)7-3-4-8(10-2)9(5-7)11(13)14;1-5(11)6-2-3-7(9)8(4-6)10(12)13;/h7-8,10,13,19H,5-6,9,11H2,1-4H3,(H,20,24);7-8,10,13,20H,5-6,9,11,19H2,1-4H3,(H,21,24);8,11H,4-7H2,1-3H3,(H,12,13);3-5,10H,1-2H3;2-4H,1H3;1H4/t2*13-;8-;;;/m111.../s1
InChIKeyFLGMMSOWQAUPJY-HONUKISOSA-N
MW1336.98 g/mol
LogP11.39
Rot. Bonds13

About tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone

tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone (PubChem CID 158066283) has the molecular formula C64H94ClN13O16 and a molecular weight of 1336.98 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone
PubChem CID158066283
Molecular FormulaC64H94ClN13O16
Molecular Weight1336.98 g/mol
Exact Mass1335.66
IUPAC Nametert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone
SMILESC.CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CNc1ccc(C(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1N.CNc1ccc(C(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-].CNc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O5.C18H28N4O3.C10H20N2O2.C9H10N2O3.C8H6ClNO3.CH4/c1-18(2,3)27-17(24)20-13-6-5-9-21(11-13)16(23)12-7-8-14(19-4)15(10-12)22(25)26;1-18(2,3)25-17(24)21-13-6-5-9-22(11-13)16(23)12-7-8-15(20-4)14(19)10-12;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-6(12)7-3-4-8(10-2)9(5-7)11(13)14;1-5(11)6-2-3-7(9)8(4-6)10(12)13;/h7-8,10,13,19H,5-6,9,11H2,1-4H3,(H,20,24);7-8,10,13,20H,5-6,9,11,19H2,1-4H3,(H,21,24);8,11H,4-7H2,1-3H3,(H,12,13);3-5,10H,1-2H3;2-4H,1H3;1H4/t2*13-;8-;;;/m111.../s1
InChIKeyFLGMMSOWQAUPJY-HONUKISOSA-N
XLogP11.39
TPSA393.31 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001336.98
LogP ≤ 511.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate
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[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 122702883
tert-butyl N-[1-(4-chloroquinazoline-7-carbonyl)piperidin-3-yl]carbamate
CID 86598057
tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate
CID 55736035
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate
CID 170459132
tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
tert-butyl N-[(3S)-1-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 176731589

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone?
The IUPAC name of tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone (CID 158066283) is tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone is C.CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CNc1ccc(C(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1N.CNc1ccc(C(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-].CNc1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone?
The InChIKey is FLGMMSOWQAUPJY-HONUKISOSA-N. The full InChI is InChI=1S/C18H26N4O5.C18H28N4O3.C10H20N2O2.C9H10N2O3.C8H6ClNO3.CH4/c1-18(2,3)27-17(24)20-13-6-5-9-21(11-13)16(23)12-7-8-14(19-4)15(10-12)22(25)26;1-18(2,3)25-17(24)21-13-6-5-9-22(11-13)16(23)12-7-8-15(20-4)14(19)10-12;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-6(12)7-3-4-8(10-2)9(5-7)11(13)14;1-5(11)6-2-3-7(9)8(4-6)10(12)13;/h7-8,10,13,19H,5-6,9,11H2,1-4H3,(H,20,24);7-8,10,13,20H,5-6,9,11,19H2,1-4H3,(H,21,24);8,11H,4-7H2,1-3H3,(H,12,13);3-5,10H,1-2H3;2-4H,1H3;1H4/t2*13-;8-;;;/m111.../s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone?
tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone has a molecular weight of 1336.98 g/mol, XLogP of 11.39, 13 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-amino-4-(methylamino)benzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-(methylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;1-(4-chloro-3-nitrophenyl)ethanone;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone is sourced from PubChem (CID 158066283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).