1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one

C18H23F2NO2 — CID 72905048

IUPAC1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccc(F)cc2F)C[C@@]1(O)C1CCC1
InChIInChI=1S/C18H23F2NO2/c1-12-10-21(11-18(12,23)14-3-2-4-14)17(22)8-6-13-5-7-15(19)9-16(13)20/h5,7,9,12,14,23H,2-4,6,8,10-11H2,1H3/t12-,18+/m1/s1
InChIKeyKUNAPAPRJRZVRI-XIKOKIGWSA-N
MW323.38 g/mol
LogP2.91
Rot. Bonds4

About 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one

1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one (PubChem CID 72905048) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one
PubChem CID72905048
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccc(F)cc2F)C[C@@]1(O)C1CCC1
InChIInChI=1S/C18H23F2NO2/c1-12-10-21(11-18(12,23)14-3-2-4-14)17(22)8-6-13-5-7-15(19)9-16(13)20/h5,7,9,12,14,23H,2-4,6,8,10-11H2,1H3/t12-,18+/m1/s1
InChIKeyKUNAPAPRJRZVRI-XIKOKIGWSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one (CID 72905048) is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one is C[C@@H]1CN(C(=O)CCc2ccc(F)cc2F)C[C@@]1(O)C1CCC1.
What is the InChIKey of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one?
The InChIKey is KUNAPAPRJRZVRI-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H23F2NO2/c1-12-10-21(11-18(12,23)14-3-2-4-14)17(22)8-6-13-5-7-15(19)9-16(13)20/h5,7,9,12,14,23H,2-4,6,8,10-11H2,1H3/t12-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one?
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one has a molecular weight of 323.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 72905048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).