(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide

C16H27F3N2O5 — CID 167523059

IUPAC(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide
SMILESCNC(=O)C(F)(F)F.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.O=CO
InChIInChI=1S/C12H21NO2.C3H4F3NO.CH2O2/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;1-7-2(8)3(4,5)6;2-1-3/h8-10H,5-7H2,1-4H3;1H3,(H,7,8);1H,(H,2,3)/t8-,9?,10?;;/m1../s1
InChIKeyRLFLERHQKQYBKL-NBCNJNCQSA-N
MW384.40 g/mol
LogP1.52
Rot. Bonds3

About (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide

(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide (PubChem CID 167523059) has the molecular formula C16H27F3N2O5 and a molecular weight of 384.40 g/mol. Its IUPAC name is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide
PubChem CID167523059
Molecular FormulaC16H27F3N2O5
Molecular Weight384.40 g/mol
Exact Mass384.19
IUPAC Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide
SMILESCNC(=O)C(F)(F)F.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.O=CO
InChIInChI=1S/C12H21NO2.C3H4F3NO.CH2O2/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;1-7-2(8)3(4,5)6;2-1-3/h8-10H,5-7H2,1-4H3;1H3,(H,7,8);1H,(H,2,3)/t8-,9?,10?;;/m1../s1
InChIKeyRLFLERHQKQYBKL-NBCNJNCQSA-N
XLogP1.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide (CID 167523059) is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide is CNC(=O)C(F)(F)F.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.O=CO.
What is the InChIKey of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide?
The InChIKey is RLFLERHQKQYBKL-NBCNJNCQSA-N. The full InChI is InChI=1S/C12H21NO2.C3H4F3NO.CH2O2/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;1-7-2(8)3(4,5)6;2-1-3/h8-10H,5-7H2,1-4H3;1H3,(H,7,8);1H,(H,2,3)/t8-,9?,10?;;/m1../s1.
What are the key properties of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide?
(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide has a molecular weight of 384.40 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 167523059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).