2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

C13H16ClNO3 — CID 79029346

IUPAC2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCOc1ccc(Cl)cc1CC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C13H16ClNO3/c1-18-12-3-2-10(14)6-9(12)7-13(17)15-5-4-11(16)8-15/h2-3,6,11,16H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyMXTRWBRCLZYPTF-NSHDSACASA-N
MW269.73 g/mol
LogP1.48
Rot. Bonds3

About 2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 79029346) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID79029346
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCOc1ccc(Cl)cc1CC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C13H16ClNO3/c1-18-12-3-2-10(14)6-9(12)7-13(17)15-5-4-11(16)8-15/h2-3,6,11,16H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyMXTRWBRCLZYPTF-NSHDSACASA-N
XLogP1.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900213
2-(5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110767238
2-(5-chloro-2-methoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559727
2-(5-chloro-2-methoxyphenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957270
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 51519873
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide
CID 172675142
3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561086
2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 115276974
2-(2,5-dimethoxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98022284
(3R)-N-(5-chloro-2-methoxyphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430962
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119661557
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 111333934

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (CID 79029346) is 2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is COc1ccc(Cl)cc1CC(=O)N1CC[C@H](O)C1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is MXTRWBRCLZYPTF-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-12-3-2-10(14)6-9(12)7-13(17)15-5-4-11(16)8-15/h2-3,6,11,16H,4-5,7-8H2,1H3/t11-/m0/s1.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 269.73 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 79029346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).