(2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C24H27ClN2O3 — CID 141417313

IUPAC(2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)Nc1cc(Cl)cc(C2CCCCC2)c1-c1ccccc1
InChIInChI=1S/C24H27ClN2O3/c25-18-14-19(16-8-3-1-4-9-16)22(17-10-5-2-6-11-17)20(15-18)26-24(30)27-13-7-12-21(27)23(28)29/h2,5-6,10-11,14-16,21H,1,3-4,7-9,12-13H2,(H,26,30)(H,28,29)/t21-/m1/s1
InChIKeyNRBSVJUXUCRYRW-OAQYLSRUSA-N
MW426.94 g/mol
LogP6.14
Rot. Bonds4

About (2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 141417313) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is (2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID141417313
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name(2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)Nc1cc(Cl)cc(C2CCCCC2)c1-c1ccccc1
InChIInChI=1S/C24H27ClN2O3/c25-18-14-19(16-8-3-1-4-9-16)22(17-10-5-2-6-11-17)20(15-18)26-24(30)27-13-7-12-21(27)23(28)29/h2,5-6,10-11,14-16,21H,1,3-4,7-9,12-13H2,(H,26,30)(H,28,29)/t21-/m1/s1
InChIKeyNRBSVJUXUCRYRW-OAQYLSRUSA-N
XLogP6.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-chloro-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90459957
1-[(5-chloro-2-phenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90459455
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509
1-[(3,5-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185284
(2R)-1-[(5-chloro-2-pyridin-4-ylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 86288013
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107642300
(2R)-1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 79034954
1-[[2-phenyl-5-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 90460297
(2S)-1-N-(2,5-dichlorophenyl)-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 99818478
1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107809313

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 141417313) is (2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)Nc1cc(Cl)cc(C2CCCCC2)c1-c1ccccc1.
What is the InChIKey of (2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NRBSVJUXUCRYRW-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c25-18-14-19(16-8-3-1-4-9-16)22(17-10-5-2-6-11-17)20(15-18)26-24(30)27-13-7-12-21(27)23(28)29/h2,5-6,10-11,14-16,21H,1,3-4,7-9,12-13H2,(H,26,30)(H,28,29)/t21-/m1/s1.
What are the key properties of (2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 426.94 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5-chloro-3-cyclohexyl-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141417313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).