(2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone

C13H16ClNO2 — CID 133119992

IUPAC(2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccccc2Cl)C[C@@]1(C)O
InChIInChI=1S/C13H16ClNO2/c1-9-7-15(8-13(9,2)17)12(16)10-5-3-4-6-11(10)14/h3-6,9,17H,7-8H2,1-2H3/t9-,13+/m0/s1
InChIKeyNELCQYDNOLDDGB-TVQRCGJNSA-N
MW253.73 g/mol
LogP2.18
Rot. Bonds1

About (2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone

(2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone (PubChem CID 133119992) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
PubChem CID133119992
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccccc2Cl)C[C@@]1(C)O
InChIInChI=1S/C13H16ClNO2/c1-9-7-15(8-13(9,2)17)12(16)10-5-3-4-6-11(10)14/h3-6,9,17H,7-8H2,1-2H3/t9-,13+/m0/s1
InChIKeyNELCQYDNOLDDGB-TVQRCGJNSA-N
XLogP2.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
CID 72936739
(4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
CID 72881471
(2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3516702
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
[2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 72918907
(2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 110472965
(2-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728656
(2-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025470
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
(2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500718
(3aR,6aR)-5-(2-chlorobenzoyl)-2-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887203

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone (CID 133119992) is (2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone is C[C@H]1CN(C(=O)c2ccccc2Cl)C[C@@]1(C)O.
What is the InChIKey of (2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The InChIKey is NELCQYDNOLDDGB-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-7-15(8-13(9,2)17)12(16)10-5-3-4-6-11(10)14/h3-6,9,17H,7-8H2,1-2H3/t9-,13+/m0/s1.
What are the key properties of (2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
(2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone has a molecular weight of 253.73 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 133119992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).