(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H15Cl2NO3 — CID 79030156

IUPAC(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1c(Cl)cc(C(=O)N2CCC[C@@H]2CO)cc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-19-12-10(14)5-8(6-11(12)15)13(18)16-4-2-3-9(16)7-17/h5-6,9,17H,2-4,7H2,1H3/t9-/m1/s1
InChIKeyWUTSVTKFWWKBPK-SECBINFHSA-N
MW304.17 g/mol
LogP2.60
Rot. Bonds3

About (3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 79030156) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is (3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID79030156
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1c(Cl)cc(C(=O)N2CCC[C@@H]2CO)cc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-19-12-10(14)5-8(6-11(12)15)13(18)16-4-2-3-9(16)7-17/h5-6,9,17H,2-4,7H2,1H3/t9-/m1/s1
InChIKeyWUTSVTKFWWKBPK-SECBINFHSA-N
XLogP2.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethoxy-4-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411271
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
(2,6-dichloro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955470
(3,5-dichloro-4-methoxyphenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 43048100
(3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 155951053
(3,5-dibromophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103909408
(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79726071
(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473392
(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210005
[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 124685615
[2-(hydroxymethyl)piperidin-1-yl]-[4-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone
CID 119064462

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 79030156) is (3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is COc1c(Cl)cc(C(=O)N2CCC[C@@H]2CO)cc1Cl.
What is the InChIKey of (3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is WUTSVTKFWWKBPK-SECBINFHSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-19-12-10(14)5-8(6-11(12)15)13(18)16-4-2-3-9(16)7-17/h5-6,9,17H,2-4,7H2,1H3/t9-/m1/s1.
What are the key properties of (3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 304.17 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 79030156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).