(2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H17ClN2O4 — CID 79000432

IUPAC(2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)N1C[C@H](O)C[C@@H]1C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O4/c1-8(9-3-2-4-10(15)5-9)16-14(21)17-7-11(18)6-12(17)13(19)20/h2-5,8,11-12,18H,6-7H2,1H3,(H,16,21)(H,19,20)/t8?,11-,12-/m1/s1
InChIKeyBLVXSRKSAJFGOB-OXRXOVLSSA-N
MW312.75 g/mol
LogP1.63
Rot. Bonds3

About (2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79000432) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is (2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79000432
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name(2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)N1C[C@H](O)C[C@@H]1C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O4/c1-8(9-3-2-4-10(15)5-9)16-14(21)17-7-11(18)6-12(17)13(19)20/h2-5,8,11-12,18H,6-7H2,1H3,(H,16,21)(H,19,20)/t8?,11-,12-/m1/s1
InChIKeyBLVXSRKSAJFGOB-OXRXOVLSSA-N
XLogP1.63
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1-(1-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61188920
1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775382
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
(2R,4R)-1-[2-(3-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000883
3-[1-(3-chlorophenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549956
methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate
CID 102554138
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
1-[2-(3-chlorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356795
(3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146148236
4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63292406
4-hydroxy-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61198027
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 119049218

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 79000432) is (2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(NC(=O)N1C[C@H](O)C[C@@H]1C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of (2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is BLVXSRKSAJFGOB-OXRXOVLSSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-8(9-3-2-4-10(15)5-9)16-14(21)17-7-11(18)6-12(17)13(19)20/h2-5,8,11-12,18H,6-7H2,1H3,(H,16,21)(H,19,20)/t8?,11-,12-/m1/s1.
What are the key properties of (2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).