(3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one

C13H16FNO2 — CID 95152129

IUPAC(3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@@H](N(C)Cc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C13H16FNO2/c1-9-7-12(13(16)17-9)15(2)8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyYNUMAGASWBQHFV-JOYOIKCWSA-N
MW237.27 g/mol
LogP1.96
Rot. Bonds3

About (3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one

(3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one (PubChem CID 95152129) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one
PubChem CID95152129
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@@H](N(C)Cc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C13H16FNO2/c1-9-7-12(13(16)17-9)15(2)8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyYNUMAGASWBQHFV-JOYOIKCWSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042665
(3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one
CID 95277148
3-[(4-fluorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
CID 117042951
1-(2,6-dimethylphenyl)-3-[(4-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione
CID 24614711
ethane;1-(4-fluorophenyl)-N,N-dimethylmethanamine
CID 163403663
(3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one
CID 95898582
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxolan-2-one
CID 47020410
N-[(4-fluorophenyl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 134792918
2-(1,3-dioxan-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylethanamine
CID 66473524
3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one
CID 43458265
1-(4-fluorophenyl)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-2,5-dione
CID 2927789
2-[(4-fluorophenyl)methyl]-5-methyl-4,5-dihydro-1,3-oxazole
CID 86210295

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one?
The IUPAC name of (3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one (CID 95152129) is (3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one?
The canonical SMILES for (3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one is C[C@H]1C[C@@H](N(C)Cc2ccc(F)cc2)C(=O)O1.
What is the InChIKey of (3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one?
The InChIKey is YNUMAGASWBQHFV-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9-7-12(13(16)17-9)15(2)8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one?
(3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one has a molecular weight of 237.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(4-fluorophenyl)methyl-methylamino]-5-methyloxolan-2-one is sourced from PubChem (CID 95152129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).