(3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide

C17H27F3N2O5 — CID 167481782

IUPAC(3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CC1.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C14H23NO2.C2H2F3NO.CH2O2/c1-9(17-10-4-5-10)6-13(16)15-7-11-12(8-15)14(11,2)3;3-2(4,5)1(6)7;2-1-3/h9-12H,4-8H2,1-3H3;(H2,6,7);1H,(H,2,3)/t9-,11?,12?;;/m1../s1
InChIKeyYEBFFGCYLDMDJZ-ISFQXWKJSA-N
MW396.41 g/mol
LogP1.79
Rot. Bonds4

About (3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide

(3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide (PubChem CID 167481782) has the molecular formula C17H27F3N2O5 and a molecular weight of 396.41 g/mol. Its IUPAC name is (3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name(3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide
PubChem CID167481782
Molecular FormulaC17H27F3N2O5
Molecular Weight396.41 g/mol
Exact Mass396.19
IUPAC Name(3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CC1.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C14H23NO2.C2H2F3NO.CH2O2/c1-9(17-10-4-5-10)6-13(16)15-7-11-12(8-15)14(11,2)3;3-2(4,5)1(6)7;2-1-3/h9-12H,4-8H2,1-3H3;(H2,6,7);1H,(H,2,3)/t9-,11?,12?;;/m1../s1
InChIKeyYEBFFGCYLDMDJZ-ISFQXWKJSA-N
XLogP1.79
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide?
The IUPAC name of (3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide (CID 167481782) is (3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide.
What is the SMILES notation for (3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide?
The canonical SMILES for (3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CC1.NC(=O)C(F)(F)F.O=CO.
What is the InChIKey of (3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide?
The InChIKey is YEBFFGCYLDMDJZ-ISFQXWKJSA-N. The full InChI is InChI=1S/C14H23NO2.C2H2F3NO.CH2O2/c1-9(17-10-4-5-10)6-13(16)15-7-11-12(8-15)14(11,2)3;3-2(4,5)1(6)7;2-1-3/h9-12H,4-8H2,1-3H3;(H2,6,7);1H,(H,2,3)/t9-,11?,12?;;/m1../s1.
What are the key properties of (3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide?
(3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide has a molecular weight of 396.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopropyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).