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

C13H17NO4 — CID 110473392

IUPAC(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC2CO)ccc1O
InChIInChI=1S/C13H17NO4/c1-18-12-7-9(4-5-11(12)16)13(17)14-6-2-3-10(14)8-15/h4-5,7,10,15-16H,2-3,6,8H2,1H3
InChIKeyQGWRDGWNZPNKHK-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.00
Rot. Bonds3

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

(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 110473392) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID110473392
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC2CO)ccc1O
InChIInChI=1S/C13H17NO4/c1-18-12-7-9(4-5-11(12)16)13(17)14-6-2-3-10(14)8-15/h4-5,7,10,15-16H,2-3,6,8H2,1H3
InChIKeyQGWRDGWNZPNKHK-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

(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79726071
(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
9-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 10004384
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411281
(4-fluoro-3-methoxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 81284120
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone
CID 118762871
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 110473392) is (4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCCC2CO)ccc1O.
What is the InChIKey of (4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QGWRDGWNZPNKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-12-7-9(4-5-11(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 (4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-hydroxy-3-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 (4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110473392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).