1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

C14H19NO4 — CID 79410444

IUPAC1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C14H19NO4/c1-19-11-4-2-3-10(7-11)5-6-14(18)15-8-12(16)13(17)9-15/h2-4,7,12-13,16-17H,5-6,8-9H2,1H3/t12-,13+
InChIKeyRTFHNTZODWPWPJ-BETUJISGSA-N
MW265.31 g/mol
LogP0.19
Rot. Bonds4

About 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one (PubChem CID 79410444) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
PubChem CID79410444
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C14H19NO4/c1-19-11-4-2-3-10(7-11)5-6-14(18)15-8-12(16)13(17)9-15/h2-4,7,12-13,16-17H,5-6,8-9H2,1H3/t12-,13+
InChIKeyRTFHNTZODWPWPJ-BETUJISGSA-N
XLogP0.19
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 ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one (CID 79410444) is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2C[C@@H](O)[C@@H](O)C2)c1.
What is the InChIKey of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is RTFHNTZODWPWPJ-BETUJISGSA-N. The full InChI is InChI=1S/C14H19NO4/c1-19-11-4-2-3-10(7-11)5-6-14(18)15-8-12(16)13(17)9-15/h2-4,7,12-13,16-17H,5-6,8-9H2,1H3/t12-,13+.
What are the key properties of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 265.31 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 79410444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).