tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline

C76H81N9O8 — CID 161203243

IUPACtert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2ccc(-c3cccnc3)cc2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1ccc(-c2cccnc2)cc1.O=C(Nc1ccc(-c2cccnc2)cc1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O3.C22H21N3O.C16H21NO4.C11H10N2/c1-27(2,3)33-26(32)30-17-23(20-8-5-4-6-9-20)24(18-30)25(31)29-22-13-11-19(12-14-22)21-10-7-15-28-16-21;26-22(21-15-24-14-20(21)17-5-2-1-3-6-17)25-19-10-8-16(9-11-19)18-7-4-12-23-13-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h4-16,23-24H,17-18H2,1-3H3,(H,29,31);1-13,20-21,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2/t23-,24+;20-,21+;12-,13+;/m000./s1
InChIKeyUVGLMFALXQIXKC-BNDGMYEFSA-N
MW1248.54 g/mol
LogP14.08
Rot. Bonds11

About tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline

tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline (PubChem CID 161203243) has the molecular formula C76H81N9O8 and a molecular weight of 1248.54 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline
PubChem CID161203243
Molecular FormulaC76H81N9O8
Molecular Weight1248.54 g/mol
Exact Mass1247.62
IUPAC Nametert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2ccc(-c3cccnc3)cc2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1ccc(-c2cccnc2)cc1.O=C(Nc1ccc(-c2cccnc2)cc1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O3.C22H21N3O.C16H21NO4.C11H10N2/c1-27(2,3)33-26(32)30-17-23(20-8-5-4-6-9-20)24(18-30)25(31)29-22-13-11-19(12-14-22)21-10-7-15-28-16-21;26-22(21-15-24-14-20(21)17-5-2-1-3-6-17)25-19-10-8-16(9-11-19)18-7-4-12-23-13-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h4-16,23-24H,17-18H2,1-3H3,(H,29,31);1-13,20-21,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2/t23-,24+;20-,21+;12-,13+;/m000./s1
InChIKeyUVGLMFALXQIXKC-BNDGMYEFSA-N
XLogP14.08
TPSA231.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.54
LogP ≤ 514.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline?
The IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline (CID 161203243) is tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline.
What is the SMILES notation for tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline?
The canonical SMILES for tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline is CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2ccc(-c3cccnc3)cc2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1ccc(-c2cccnc2)cc1.O=C(Nc1ccc(-c2cccnc2)cc1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline?
The InChIKey is UVGLMFALXQIXKC-BNDGMYEFSA-N. The full InChI is InChI=1S/C27H29N3O3.C22H21N3O.C16H21NO4.C11H10N2/c1-27(2,3)33-26(32)30-17-23(20-8-5-4-6-9-20)24(18-30)25(31)29-22-13-11-19(12-14-22)21-10-7-15-28-16-21;26-22(21-15-24-14-20(21)17-5-2-1-3-6-17)25-19-10-8-16(9-11-19)18-7-4-12-23-13-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h4-16,23-24H,17-18H2,1-3H3,(H,29,31);1-13,20-21,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2/t23-,24+;20-,21+;12-,13+;/m000./s1.
What are the key properties of tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline?
tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline has a molecular weight of 1248.54 g/mol, XLogP of 14.08, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)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-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline is sourced from PubChem (CID 161203243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).