(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone

C12H14ClNO3 — CID 113351170

IUPAC(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H14ClNO3/c1-7-4-8(13)2-3-9(7)12(17)14-5-10(15)11(16)6-14/h2-4,10-11,15-16H,5-6H2,1H3/t10-,11+
InChIKeyWFQFUFGVKFGSJQ-PHIMTYICSA-N
MW255.70 g/mol
LogP0.83
Rot. Bonds1

About (4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone

(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 113351170) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID113351170
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H14ClNO3/c1-7-4-8(13)2-3-9(7)12(17)14-5-10(15)11(16)6-14/h2-4,10-11,15-16H,5-6H2,1H3/t10-,11+
InChIKeyWFQFUFGVKFGSJQ-PHIMTYICSA-N
XLogP0.83
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chloro-2-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103781423
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
(4-aminopiperidin-1-yl)-(4-chloro-2-methylphenyl)methanone
CID 114028051
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102978663
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone
CID 95210383
[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone
CID 114028204
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539
(4-chloro-2-iodophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646486
2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135093926

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 113351170) is (4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone is Cc1cc(Cl)ccc1C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is WFQFUFGVKFGSJQ-PHIMTYICSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7-4-8(13)2-3-9(7)12(17)14-5-10(15)11(16)6-14/h2-4,10-11,15-16H,5-6H2,1H3/t10-,11+.
What are the key properties of (4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone has a molecular weight of 255.70 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 113351170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).