(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

C12H14ClNO4 — CID 106671460

IUPAC(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCOc1cc(Cl)ccc1C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H14ClNO4/c1-18-11-4-7(13)2-3-8(11)12(17)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6H2,1H3
InChIKeyCXPGWEKXYZGJIE-UHFFFAOYSA-N
MW271.70 g/mol
LogP0.53
Rot. Bonds2

About (4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106671460) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106671460
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCOc1cc(Cl)ccc1C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H14ClNO4/c1-18-11-4-7(13)2-3-8(11)12(17)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6H2,1H3
InChIKeyCXPGWEKXYZGJIE-UHFFFAOYSA-N
XLogP0.53
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031979
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 113351170
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
(4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
CID 72881471
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120749697
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 102937644
(5-chloro-2-methoxyphenyl)-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91783571
(4-chloro-2-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493215
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224
(3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile
CID 96560503
(4-chloro-2-methoxyphenyl)-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]methanone
CID 95203094

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106671460) is (4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is COc1cc(Cl)ccc1C(=O)N1CC(O)C(O)C1.
What is the InChIKey of (4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is CXPGWEKXYZGJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-18-11-4-7(13)2-3-8(11)12(17)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6H2,1H3.
What are the key properties of (4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 271.70 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106671460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).