(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H16ClNO2 — CID 107097816

IUPAC(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(Cl)cccc1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C13H16ClNO2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(15)8-16/h2,5-6,10,16H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyFGAWVRIJGRLPJZ-JTQLQIEISA-N
MW253.73 g/mol
LogP2.25
Rot. Bonds2

About (3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 107097816) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID107097816
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(Cl)cccc1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C13H16ClNO2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(15)8-16/h2,5-6,10,16H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyFGAWVRIJGRLPJZ-JTQLQIEISA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209984
[2-(2-aminoethyl)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098180
(3-chloro-2-methylphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107098111
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
CID 77073022
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956210
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 107097816) is (3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1c(Cl)cccc1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FGAWVRIJGRLPJZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(15)8-16/h2,5-6,10,16H,3-4,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 253.73 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107097816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).