(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H17NO4 — CID 79726071

IUPAC(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC2CO)cc1O
InChIInChI=1S/C13H17NO4/c1-18-12-5-4-9(7-11(12)16)13(17)14-6-2-3-10(14)8-15/h4-5,7,10,15-16H,2-3,6,8H2,1H3
InChIKeyIFGASBPAPLFYLE-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.00
Rot. Bonds3

About (3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 79726071) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID79726071
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC2CO)cc1O
InChIInChI=1S/C13H17NO4/c1-18-12-5-4-9(7-11(12)16)13(17)14-6-2-3-10(14)8-15/h4-5,7,10,15-16H,2-3,6,8H2,1H3
InChIKeyIFGASBPAPLFYLE-UHFFFAOYSA-N
XLogP1.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(3,5-dimethoxy-4-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411271
(4-amino-3-methoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 104782453
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460
(3-hydroxy-4-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 79672444
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone
CID 118762871
(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411281
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
1-(3-hydroxy-4-methoxybenzoyl)piperidine-2-carboxamide
CID 79673840
[3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209973

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 79726071) is (3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is COc1ccc(C(=O)N2CCCC2CO)cc1O.
What is the InChIKey of (3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is IFGASBPAPLFYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-12-5-4-9(7-11(12)16)13(17)14-6-2-3-10(14)8-15/h4-5,7,10,15-16H,2-3,6,8H2,1H3.
What are the key properties of (3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 251.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 79726071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).