(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone

C13H17NO4 — CID 13410310

IUPAC(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)cc(OC)c1O
InChIInChI=1S/C13H17NO4/c1-17-10-7-9(8-11(18-2)12(10)15)13(16)14-5-3-4-6-14/h7-8,15H,3-6H2,1-2H3
InChIKeyHDLPAFBOWHGEFR-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.65
Rot. Bonds3

About (4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone

(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 13410310) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
PubChem CID13410310
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)cc(OC)c1O
InChIInChI=1S/C13H17NO4/c1-17-10-7-9(8-11(18-2)12(10)15)13(16)14-5-3-4-6-14/h7-8,15H,3-6H2,1-2H3
InChIKeyHDLPAFBOWHGEFR-UHFFFAOYSA-N
XLogP1.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 155908718
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108544510
2,3-dimethoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65367398
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
(2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone
CID 91958137
(3,5-dimethylphenyl)-pyrrolidin-1-ylmethanone;ethane;methoxymethane
CID 142986703
(3,5-dihydroxyphenyl)-pyrrolidin-1-ylmethanone
CID 103891305
3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
CID 58738055
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone
CID 118777173

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone (CID 13410310) is (4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone is COc1cc(C(=O)N2CCCC2)cc(OC)c1O.
What is the InChIKey of (4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is HDLPAFBOWHGEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-10-7-9(8-11(18-2)12(10)15)13(16)14-5-3-4-6-14/h7-8,15H,3-6H2,1-2H3.
What are the key properties of (4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone?
(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 251.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 13410310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).