1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one

C14H19NO4 — CID 79410096

IUPAC1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one
SMILESCCC(Oc1ccccc1)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H19NO4/c1-2-13(19-10-6-4-3-5-7-10)14(18)15-8-11(16)12(17)9-15/h3-7,11-13,16-17H,2,8-9H2,1H3/t11-,12+,13?
InChIKeySHIUTVQTNVSBAU-FUNVUKJBSA-N
MW265.31 g/mol
LogP0.41
Rot. Bonds4

About 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one (PubChem CID 79410096) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one
PubChem CID79410096
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one
SMILESCCC(Oc1ccccc1)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H19NO4/c1-2-13(19-10-6-4-3-5-7-10)14(18)15-8-11(16)12(17)9-15/h3-7,11-13,16-17H,2,8-9H2,1H3/t11-,12+,13?
InChIKeySHIUTVQTNVSBAU-FUNVUKJBSA-N
XLogP0.41
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-2-phenoxybutan-1-one
CID 2930941
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
(2S)-4-hydroxy-1-(2-phenoxybutanoyl)pyrrolidine-2-carboxylic acid
CID 61152823
1-[(2S)-2-phenoxybutanoyl]piperidine-4-carboxamide
CID 895276
methyl 1-(2-phenoxybutanoyl)piperidine-4-carboxylate
CID 3155107
1-(2-phenoxybutanoyl)piperidine-2-carboxylic acid
CID 43092200
1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one
CID 42891022
2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 6085432
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde
CID 99956942
(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 99132960

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one (CID 79410096) is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one is CCC(Oc1ccccc1)C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one?
The InChIKey is SHIUTVQTNVSBAU-FUNVUKJBSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-13(19-10-6-4-3-5-7-10)14(18)15-8-11(16)12(17)9-15/h3-7,11-13,16-17H,2,8-9H2,1H3/t11-,12+,13?.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one?
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one has a molecular weight of 265.31 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one is sourced from PubChem (CID 79410096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).