(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid

C18H31F2NO4 — CID 167481280

IUPAC(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid
SMILESCC.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CC(F)(F)C1.O=CO
InChIInChI=1S/C15H23F2NO2.C2H6.CH2O2/c1-9(20-10-5-15(16,17)6-10)4-13(19)18-7-11-12(8-18)14(11,2)3;1-2;2-1-3/h9-12H,4-8H2,1-3H3;1-2H3;1H,(H,2,3)/t9-,11?,12?;;/m1../s1
InChIKeyCLRBHWZMRCTBDS-ISFQXWKJSA-N
MW363.45 g/mol
LogP3.42
Rot. Bonds4

About (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid

(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid (PubChem CID 167481280) has the molecular formula C18H31F2NO4 and a molecular weight of 363.45 g/mol. Its IUPAC name is (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid.

Molecular Properties

Compound Name(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid
PubChem CID167481280
Molecular FormulaC18H31F2NO4
Molecular Weight363.45 g/mol
Exact Mass363.22
IUPAC Name(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid
SMILESCC.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CC(F)(F)C1.O=CO
InChIInChI=1S/C15H23F2NO2.C2H6.CH2O2/c1-9(20-10-5-15(16,17)6-10)4-13(19)18-7-11-12(8-18)14(11,2)3;1-2;2-1-3/h9-12H,4-8H2,1-3H3;1-2H3;1H,(H,2,3)/t9-,11?,12?;;/m1../s1
InChIKeyCLRBHWZMRCTBDS-ISFQXWKJSA-N
XLogP3.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid?
The IUPAC name of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid (CID 167481280) is (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid.
What is the SMILES notation for (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid?
The canonical SMILES for (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid is CC.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CC(F)(F)C1.O=CO.
What is the InChIKey of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid?
The InChIKey is CLRBHWZMRCTBDS-ISFQXWKJSA-N. The full InChI is InChI=1S/C15H23F2NO2.C2H6.CH2O2/c1-9(20-10-5-15(16,17)6-10)4-13(19)18-7-11-12(8-18)14(11,2)3;1-2;2-1-3/h9-12H,4-8H2,1-3H3;1-2H3;1H,(H,2,3)/t9-,11?,12?;;/m1../s1.
What are the key properties of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid?
(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid has a molecular weight of 363.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;formic acid is sourced from PubChem (CID 167481280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).