(3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

C34H44F2N2O2 — CID 159987435

IUPAC(3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccccc1)N1C[C@H](C2(C)CCC2)[C@@H](F)C1=O.C[C@@H](c1ccccc1)N1C[C@H](C2(C)CCC2)[C@@H](F)C1=O
InChIInChI=1S/2C17H22FNO/c2*1-12(13-7-4-3-5-8-13)19-11-14(15(18)16(19)20)17(2)9-6-10-17/h2*3-5,7-8,12,14-15H,6,9-11H2,1-2H3/t2*12-,14-,15+/m00/s1
InChIKeyOGNALJQUKHMQNB-RHRUPGIJSA-N
MW550.73 g/mol
LogP7.47
Rot. Bonds6

About (3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

(3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 159987435) has the molecular formula C34H44F2N2O2 and a molecular weight of 550.73 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
PubChem CID159987435
Molecular FormulaC34H44F2N2O2
Molecular Weight550.73 g/mol
Exact Mass550.34
IUPAC Name(3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccccc1)N1C[C@H](C2(C)CCC2)[C@@H](F)C1=O.C[C@@H](c1ccccc1)N1C[C@H](C2(C)CCC2)[C@@H](F)C1=O
InChIInChI=1S/2C17H22FNO/c2*1-12(13-7-4-3-5-8-13)19-11-14(15(18)16(19)20)17(2)9-6-10-17/h2*3-5,7-8,12,14-15H,6,9-11H2,1-2H3/t2*12-,14-,15+/m00/s1
InChIKeyOGNALJQUKHMQNB-RHRUPGIJSA-N
XLogP7.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one with MolForge

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Related Compounds

ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate
CID 174422513
6-[(1R)-1-phenylethyl]-6-azaspiro[3.4]octane-5,8-dione
CID 10681694
3-hydroxy-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-2-one
CID 58335409
3,4,4-trimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 70991873
5-(1-phenylethyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-4-one
CID 143715156
(3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one
CID 141213114
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
(4R)-4-hydroxy-3,3-dimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 99770501
(3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde
CID 87729537
(1R,5S,7S)-7-phenyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.2.0]heptan-2-one
CID 139095598
(3aR,7aR)-2-[(1R)-1-phenylethyl]-1,3a,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3-one
CID 143715244
(4R)-3-(ethylperoxymethyl)-4-[1-(hydroxymethyl)cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 88588041

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of (3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (CID 159987435) is (3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is C[C@@H](c1ccccc1)N1C[C@H](C2(C)CCC2)[C@@H](F)C1=O.C[C@@H](c1ccccc1)N1C[C@H](C2(C)CCC2)[C@@H](F)C1=O.
What is the InChIKey of (3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is OGNALJQUKHMQNB-RHRUPGIJSA-N. The full InChI is InChI=1S/2C17H22FNO/c2*1-12(13-7-4-3-5-8-13)19-11-14(15(18)16(19)20)17(2)9-6-10-17/h2*3-5,7-8,12,14-15H,6,9-11H2,1-2H3/t2*12-,14-,15+/m00/s1.
What are the key properties of (3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
(3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 550.73 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 159987435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).