[1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid

C30H30ClN3O3 — CID 175436352

IUPAC[1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCc1ccc(-c2ccc(C(=O)N3CC[C@@H](CC(C)(C)NC(=O)O)C3)cc2-c2ccc(C#N)cc2)c(Cl)c1
InChIInChI=1S/C30H30ClN3O3/c1-19-4-10-25(27(31)14-19)24-11-9-23(15-26(24)22-7-5-20(17-32)6-8-22)28(35)34-13-12-21(18-34)16-30(2,3)33-29(36)37/h4-11,14-15,21,33H,12-13,16,18H2,1-3H3,(H,36,37)/t21-/m0/s1
InChIKeyPHKBTNFQWCEVFY-NRFANRHFSA-N
MW516.04 g/mol
LogP6.75
Rot. Bonds6

About [1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid

[1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175436352) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is [1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175436352
Molecular FormulaC30H30ClN3O3
Molecular Weight516.04 g/mol
Exact Mass515.20
IUPAC Name[1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCc1ccc(-c2ccc(C(=O)N3CC[C@@H](CC(C)(C)NC(=O)O)C3)cc2-c2ccc(C#N)cc2)c(Cl)c1
InChIInChI=1S/C30H30ClN3O3/c1-19-4-10-25(27(31)14-19)24-11-9-23(15-26(24)22-7-5-20(17-32)6-8-22)28(35)34-13-12-21(18-34)16-30(2,3)33-29(36)37/h4-11,14-15,21,33H,12-13,16,18H2,1-3H3,(H,36,37)/t21-/m0/s1
InChIKeyPHKBTNFQWCEVFY-NRFANRHFSA-N
XLogP6.75
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide
CID 135339609
4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile
CID 135339632
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone
CID 175338494
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568375
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile
CID 135339397
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid
CID 175819672
[(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid
CID 135339524
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid (CID 175436352) is [1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid is Cc1ccc(-c2ccc(C(=O)N3CC[C@@H](CC(C)(C)NC(=O)O)C3)cc2-c2ccc(C#N)cc2)c(Cl)c1.
What is the InChIKey of [1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is PHKBTNFQWCEVFY-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c1-19-4-10-25(27(31)14-19)24-11-9-23(15-26(24)22-7-5-20(17-32)6-8-22)28(35)34-13-12-21(18-34)16-30(2,3)33-29(36)37/h4-11,14-15,21,33H,12-13,16,18H2,1-3H3,(H,36,37)/t21-/m0/s1.
What are the key properties of [1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
[1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 516.04 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175436352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).