2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one

C16H23NO3 — CID 143154677

IUPAC2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one
SMILESCCC(O)C(O)C(=O)N1CCCC1c1cccc(C)c1
InChIInChI=1S/C16H23NO3/c1-3-14(18)15(19)16(20)17-9-5-8-13(17)12-7-4-6-11(2)10-12/h4,6-7,10,13-15,18-19H,3,5,8-9H2,1-2H3
InChIKeyNOTBOBKBYPGDNF-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.79
Rot. Bonds4

About 2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one

2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 143154677) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one
PubChem CID143154677
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one
SMILESCCC(O)C(O)C(=O)N1CCCC1c1cccc(C)c1
InChIInChI=1S/C16H23NO3/c1-3-14(18)15(19)16(20)17-9-5-8-13(17)12-7-4-6-11(2)10-12/h4,6-7,10,13-15,18-19H,3,5,8-9H2,1-2H3
InChIKeyNOTBOBKBYPGDNF-UHFFFAOYSA-N
XLogP1.79
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 130438738
2-amino-3-methoxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120986995
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
N-(4-hydroxycyclohexyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 110900682
(2,6-dimethoxyphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 50747261
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
2-(1-hydroxyethenylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166775775
(5-amino-2-methylphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120622196

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one (CID 143154677) is 2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one is CCC(O)C(O)C(=O)N1CCCC1c1cccc(C)c1.
What is the InChIKey of 2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is NOTBOBKBYPGDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-14(18)15(19)16(20)17-9-5-8-13(17)12-7-4-6-11(2)10-12/h4,6-7,10,13-15,18-19H,3,5,8-9H2,1-2H3.
What are the key properties of 2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one?
2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 277.36 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 143154677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).