(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H12ClNO4 — CID 30051868

IUPAC(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO4/c13-8-3-1-7(2-4-8)11(16)14-6-9(15)5-10(14)12(17)18/h1-4,9-10,15H,5-6H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyCXJPQWROFOBZKS-ZJUUUORDSA-N
MW269.68 g/mol
LogP1.00
Rot. Bonds2

About (2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 30051868) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is (2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID30051868
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO4/c13-8-3-1-7(2-4-8)11(16)14-6-9(15)5-10(14)12(17)18/h1-4,9-10,15H,5-6H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyCXJPQWROFOBZKS-ZJUUUORDSA-N
XLogP1.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
1-(6-chloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356769
(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
CID 79000986
(2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 55261895
(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152938
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114019641
1-(4-acetamidobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356772
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404
(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114018207
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
(2R,4R)-1-(5-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 82883948

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 30051868) is (2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is CXJPQWROFOBZKS-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-8-3-1-7(2-4-8)11(16)14-6-9(15)5-10(14)12(17)18/h1-4,9-10,15H,5-6H2,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 30051868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).