1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone

C13H17NO2 — CID 117028425

IUPAC1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(N2CCCC2CO)c1
InChIInChI=1S/C13H17NO2/c1-10(16)11-4-2-5-12(8-11)14-7-3-6-13(14)9-15/h2,4-5,8,13,15H,3,6-7,9H2,1H3
InChIKeyVINMZFSUFGPEJN-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.85
Rot. Bonds3

About 1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone

1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone (PubChem CID 117028425) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
PubChem CID117028425
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(N2CCCC2CO)c1
InChIInChI=1S/C13H17NO2/c1-10(16)11-4-2-5-12(8-11)14-7-3-6-13(14)9-15/h2,4-5,8,13,15H,3,6-7,9H2,1H3
InChIKeyVINMZFSUFGPEJN-UHFFFAOYSA-N
XLogP1.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(3-fluorophenyl)pyrrolidin-2-yl]methanol
CID 173099689
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 102822897
3-acetyl-N-[(1-phenylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 90619999
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
2-[4-(3-acetylphenyl)morpholin-3-yl]acetic acid
CID 117009368
1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone
CID 117010112
1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 62909487
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
4-(3-acetylphenyl)-5-(hydroxymethyl)morpholin-3-one
CID 117009582
1-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 75400479
N-(3-acetylphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 61346659

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone (CID 117028425) is 1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone is CC(=O)c1cccc(N2CCCC2CO)c1.
What is the InChIKey of 1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone?
The InChIKey is VINMZFSUFGPEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(16)11-4-2-5-12(8-11)14-7-3-6-13(14)9-15/h2,4-5,8,13,15H,3,6-7,9H2,1H3.
What are the key properties of 1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone?
1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone has a molecular weight of 219.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 117028425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).