(1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one

C14H15F2NO2 — CID 167321121

IUPAC(1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESCO[C@@H]1[C@@H]2[C@H](C(=O)N1c1ccc(F)c(F)c1)C2(C)C
InChIInChI=1S/C14H15F2NO2/c1-14(2)10-11(14)13(19-3)17(12(10)18)7-4-5-8(15)9(16)6-7/h4-6,10-11,13H,1-3H3/t10-,11+,13-/m1/s1
InChIKeyUPWNNMPWXDYSHK-NTZNESFSSA-N
MW267.27 g/mol
LogP2.56
Rot. Bonds2

About (1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one

(1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 167321121) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is (1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID167321121
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Name(1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESCO[C@@H]1[C@@H]2[C@H](C(=O)N1c1ccc(F)c(F)c1)C2(C)C
InChIInChI=1S/C14H15F2NO2/c1-14(2)10-11(14)13(19-3)17(12(10)18)7-4-5-8(15)9(16)6-7/h4-6,10-11,13H,1-3H3/t10-,11+,13-/m1/s1
InChIKeyUPWNNMPWXDYSHK-NTZNESFSSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one (CID 167321121) is (1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one is CO[C@@H]1[C@@H]2[C@H](C(=O)N1c1ccc(F)c(F)c1)C2(C)C.
What is the InChIKey of (1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is UPWNNMPWXDYSHK-NTZNESFSSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-14(2)10-11(14)13(19-3)17(12(10)18)7-4-5-8(15)9(16)6-7/h4-6,10-11,13H,1-3H3/t10-,11+,13-/m1/s1.
What are the key properties of (1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
(1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 267.27 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-3-(3,4-difluorophenyl)-4-methoxy-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 167321121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).