(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one

C15H21NO3 — CID 97033127

IUPAC(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc([C@@H](C)CC(=O)N2CC[C@H](O)C2)cc1
InChIInChI=1S/C15H21NO3/c1-11(12-3-5-14(19-2)6-4-12)9-15(18)16-8-7-13(17)10-16/h3-6,11,13,17H,7-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyUWMFUNCPIIENEV-AAEUAGOBSA-N
MW263.34 g/mol
LogP1.78
Rot. Bonds4

About (3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one

(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one (PubChem CID 97033127) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
PubChem CID97033127
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc([C@@H](C)CC(=O)N2CC[C@H](O)C2)cc1
InChIInChI=1S/C15H21NO3/c1-11(12-3-5-14(19-2)6-4-12)9-15(18)16-8-7-13(17)10-16/h3-6,11,13,17H,7-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyUWMFUNCPIIENEV-AAEUAGOBSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 71922615
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
1-(3-aminopiperidin-1-yl)-3-(4-methoxyphenyl)butan-1-one
CID 119380064
3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119579126
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 79029321
1-[3-(furan-2-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 110421523
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-(3-hydroxypyrrolidin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 55130764
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 110308401
3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
CID 110308197
(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one?
The IUPAC name of (3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one (CID 97033127) is (3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for (3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for (3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one is COc1ccc([C@@H](C)CC(=O)N2CC[C@H](O)C2)cc1.
What is the InChIKey of (3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one?
The InChIKey is UWMFUNCPIIENEV-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(12-3-5-14(19-2)6-4-12)9-15(18)16-8-7-13(17)10-16/h3-6,11,13,17H,7-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one?
(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one has a molecular weight of 263.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 97033127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).