(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one

C16H22FNO2 — CID 97347284

IUPAC(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
SMILESC[C@H](CC(=O)N1CC[C@H]([C@@H](C)O)C1)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-11(13-3-5-15(17)6-4-13)9-16(20)18-8-7-14(10-18)12(2)19/h3-6,11-12,14,19H,7-10H2,1-2H3/t11-,12-,14+/m1/s1
InChIKeyCTFBIRFBJKCYBR-BZPMIXESSA-N
MW279.36 g/mol
LogP2.55
Rot. Bonds4

About (3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one

(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 97347284) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
PubChem CID97347284
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
SMILESC[C@H](CC(=O)N1CC[C@H]([C@@H](C)O)C1)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-11(13-3-5-15(17)6-4-13)9-16(20)18-8-7-14(10-18)12(2)19/h3-6,11-12,14,19H,7-10H2,1-2H3/t11-,12-,14+/m1/s1
InChIKeyCTFBIRFBJKCYBR-BZPMIXESSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(4-fluorophenyl)-1-[(3R)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347286
3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
CID 115966381
2-[1-[3-(4-fluorophenyl)butanoyl]piperidin-4-yl]acetic acid
CID 119178715
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 55919453
(3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one
CID 97019312
(3S)-3-(4-fluorophenyl)-1-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one
CID 97019310
3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one
CID 139018033
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119635935
N-cyclopropyl-2-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]-2-oxoacetamide
CID 55923503
N-cyclohexyl-4-[3-(4-fluorophenyl)butanoyl]piperazine-1-carboxamide
CID 110352147
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one
CID 119593639
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one (CID 97347284) is (3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one is C[C@H](CC(=O)N1CC[C@H]([C@@H](C)O)C1)c1ccc(F)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is CTFBIRFBJKCYBR-BZPMIXESSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11(13-3-5-15(17)6-4-13)9-16(20)18-8-7-14(10-18)12(2)19/h3-6,11-12,14,19H,7-10H2,1-2H3/t11-,12-,14+/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one?
(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 279.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 97347284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).