1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one

C16H22FNO2 — CID 174629696

IUPAC1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one
SMILESCC(C)CC(C(=O)N1CC[C@H](F)C1)c1ccc(O)cc1
InChIInChI=1S/C16H22FNO2/c1-11(2)9-15(12-3-5-14(19)6-4-12)16(20)18-8-7-13(17)10-18/h3-6,11,13,15,19H,7-10H2,1-2H3/t13-,15?/m0/s1
InChIKeyQPXPUCJVXLEDAB-CFMCSPIPSA-N
MW279.36 g/mol
LogP3.09
Rot. Bonds4

About 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one

1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one (PubChem CID 174629696) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one
PubChem CID174629696
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one
SMILESCC(C)CC(C(=O)N1CC[C@H](F)C1)c1ccc(O)cc1
InChIInChI=1S/C16H22FNO2/c1-11(2)9-15(12-3-5-14(19)6-4-12)16(20)18-8-7-13(17)10-18/h3-6,11,13,15,19H,7-10H2,1-2H3/t13-,15?/m0/s1
InChIKeyQPXPUCJVXLEDAB-CFMCSPIPSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one?
The IUPAC name of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one (CID 174629696) is 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one.
What is the SMILES notation for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one?
The canonical SMILES for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one is CC(C)CC(C(=O)N1CC[C@H](F)C1)c1ccc(O)cc1.
What is the InChIKey of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one?
The InChIKey is QPXPUCJVXLEDAB-CFMCSPIPSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11(2)9-15(12-3-5-14(19)6-4-12)16(20)18-8-7-13(17)10-18/h3-6,11,13,15,19H,7-10H2,1-2H3/t13-,15?/m0/s1.
What are the key properties of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one?
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one has a molecular weight of 279.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-hydroxyphenyl)-4-methylpentan-1-one is sourced from PubChem (CID 174629696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).