tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine

C76H84N12O8 — CID 158504496

IUPACtert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Nc3cccnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(Nc2cccnc2)c1.O=C(Nc1cccc(Nc2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H30N4O3.C22H22N4O.C16H21NO4.C11H11N3/c1-27(2,3)34-26(33)31-17-23(19-9-5-4-6-10-19)24(18-31)25(32)30-21-12-7-11-20(15-21)29-22-13-8-14-28-16-22;27-22(21-15-24-14-20(21)16-6-2-1-3-7-16)26-18-9-4-8-17(12-18)25-19-10-5-11-23-13-19;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11/h4-16,23-24,29H,17-18H2,1-3H3,(H,30,32);1-13,20-21,24-25H,14-15H2,(H,26,27);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8,14H,12H2/t23-,24+;20-,21+;12-,13+;/m000./s1
InChIKeyHKHOVXAJJJHQBH-BNDGMYEFSA-N
MW1293.58 g/mol
LogP14.31
Rot. Bonds14

About tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine

tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine (PubChem CID 158504496) has the molecular formula C76H84N12O8 and a molecular weight of 1293.58 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine
PubChem CID158504496
Molecular FormulaC76H84N12O8
Molecular Weight1293.58 g/mol
Exact Mass1292.65
IUPAC Nametert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Nc3cccnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(Nc2cccnc2)c1.O=C(Nc1cccc(Nc2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H30N4O3.C22H22N4O.C16H21NO4.C11H11N3/c1-27(2,3)34-26(33)31-17-23(19-9-5-4-6-10-19)24(18-31)25(32)30-21-12-7-11-20(15-21)29-22-13-8-14-28-16-22;27-22(21-15-24-14-20(21)16-6-2-1-3-7-16)26-18-9-4-8-17(12-18)25-19-10-5-11-23-13-19;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11/h4-16,23-24,29H,17-18H2,1-3H3,(H,30,32);1-13,20-21,24-25H,14-15H2,(H,26,27);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8,14H,12H2/t23-,24+;20-,21+;12-,13+;/m000./s1
InChIKeyHKHOVXAJJJHQBH-BNDGMYEFSA-N
XLogP14.31
TPSA267.39 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001293.58
LogP ≤ 514.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine with MolForge

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Related Compounds

tert-butyl (3R,4S)-3-phenyl-4-[[4-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[4-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine
CID 158395947
tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 158829504
(3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline
CID 159005931
tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 159175192
tert-butyl (3S,4R)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate;(3S,4R)-N-methyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-methyl-3-pyridin-3-ylaniline
CID 159570151
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
CID 159621428
3-(azetidin-3-yl)pyridine;tert-butyl (3R,4S)-3-phenyl-4-(3-pyridin-3-ylazetidine-1-carbonyl)pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;[(3S,4R)-4-phenylpyrrolidin-3-yl]-(3-pyridin-3-ylazetidin-1-yl)methanone
CID 160018258
tert-butyl (3S,4S)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-yl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-(oxan-4-yl)-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
CID 160149448
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-8-ylpyrrolidine-3-carboxamide;quinolin-8-amine
CID 160400617
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline
CID 160834756
(3S,4R)-1-(oxan-4-yl)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline
CID 160873158
(3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline
CID 161159646

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine?
The IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine (CID 158504496) is tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine.
What is the SMILES notation for tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine?
The canonical SMILES for tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine is CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Nc3cccnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(Nc2cccnc2)c1.O=C(Nc1cccc(Nc2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine?
The InChIKey is HKHOVXAJJJHQBH-BNDGMYEFSA-N. The full InChI is InChI=1S/C27H30N4O3.C22H22N4O.C16H21NO4.C11H11N3/c1-27(2,3)34-26(33)31-17-23(19-9-5-4-6-10-19)24(18-31)25(32)30-21-12-7-11-20(15-21)29-22-13-8-14-28-16-22;27-22(21-15-24-14-20(21)16-6-2-1-3-7-16)26-18-9-4-8-17(12-18)25-19-10-5-11-23-13-19;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11/h4-16,23-24,29H,17-18H2,1-3H3,(H,30,32);1-13,20-21,24-25H,14-15H2,(H,26,27);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8,14H,12H2/t23-,24+;20-,21+;12-,13+;/m000./s1.
What are the key properties of tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine?
tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine has a molecular weight of 1293.58 g/mol, XLogP of 14.31, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine is sourced from PubChem (CID 158504496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).