(3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one

C17H23F2NO3 — CID 145469310

IUPAC(3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one
SMILESCN[C@@H](COCc1cc(F)cc(F)c1)C1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C17H23F2NO3/c1-10(2)14-7-16(23-17(14)21)15(20-3)9-22-8-11-4-12(18)6-13(19)5-11/h4-6,10,14-16,20H,7-9H2,1-3H3/t14-,15-,16?/m0/s1
InChIKeyZKWOGZIHZOVHOM-KSCSMHSMSA-N
MW327.37 g/mol
LogP2.66
Rot. Bonds7

About (3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one

(3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one (PubChem CID 145469310) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is (3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one
PubChem CID145469310
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name(3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one
SMILESCN[C@@H](COCc1cc(F)cc(F)c1)C1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C17H23F2NO3/c1-10(2)14-7-16(23-17(14)21)15(20-3)9-22-8-11-4-12(18)6-13(19)5-11/h4-6,10,14-16,20H,7-9H2,1-3H3/t14-,15-,16?/m0/s1
InChIKeyZKWOGZIHZOVHOM-KSCSMHSMSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one
CID 145469363
5-[1,2-bis(phenylmethoxy)ethyl]-3-propan-2-yloxolan-2-one
CID 68861590
5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 69172068
tert-butyl N-[1-[3-[[2-amino-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate
CID 145469318
tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate
CID 173487975
2-(3,5-difluorophenyl)-N-methyl-1-(oxan-4-yl)ethanamine
CID 63936078
(3S,5S)-5-[(1R)-2-cyclohexyl-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 14411946
5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-yloxolan-2-one
CID 75984396
(3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469354
ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
CID 58936449
2-(3-bromo-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 79700039
5-methyl-3-propan-2-yloxolan-2-one
CID 29717

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one (CID 145469310) is (3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one is CN[C@@H](COCc1cc(F)cc(F)c1)C1C[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of (3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one?
The InChIKey is ZKWOGZIHZOVHOM-KSCSMHSMSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-10(2)14-7-16(23-17(14)21)15(20-3)9-22-8-11-4-12(18)6-13(19)5-11/h4-6,10,14-16,20H,7-9H2,1-3H3/t14-,15-,16?/m0/s1.
What are the key properties of (3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one?
(3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one has a molecular weight of 327.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 145469310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).