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

C15H25F3N2O5 — CID 167521830

IUPAC(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILESCO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C12H21NO2.C2H2F3NO.CH2O2/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;3-2(4,5)1(6)7;2-1-3/h8-10H,5-7H2,1-4H3;(H2,6,7);1H,(H,2,3)/t8-,9?,10?;;/m1../s1
InChIKeyGUXDLYBNTDGRKL-NBCNJNCQSA-N
MW370.37 g/mol
LogP1.26
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-trifluoroacetamide

(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoroacetamide (PubChem CID 167521830) has the molecular formula C15H25F3N2O5 and a molecular weight of 370.37 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-trifluoroacetamide.

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-trifluoroacetamide
PubChem CID167521830
Molecular FormulaC15H25F3N2O5
Molecular Weight370.37 g/mol
Exact Mass370.17
IUPAC Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILESCO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C12H21NO2.C2H2F3NO.CH2O2/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;3-2(4,5)1(6)7;2-1-3/h8-10H,5-7H2,1-4H3;(H2,6,7);1H,(H,2,3)/t8-,9?,10?;;/m1../s1
InChIKeyGUXDLYBNTDGRKL-NBCNJNCQSA-N
XLogP1.26
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.26
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)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoroacetamide?
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-trifluoroacetamide (CID 167521830) is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoroacetamide.
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-trifluoroacetamide?
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-trifluoroacetamide is CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.NC(=O)C(F)(F)F.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-trifluoroacetamide?
The InChIKey is GUXDLYBNTDGRKL-NBCNJNCQSA-N. The full InChI is InChI=1S/C12H21NO2.C2H2F3NO.CH2O2/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;3-2(4,5)1(6)7;2-1-3/h8-10H,5-7H2,1-4H3;(H2,6,7);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-trifluoroacetamide?
(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoroacetamide has a molecular weight of 370.37 g/mol, XLogP of 1.26, 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-trifluoroacetamide is sourced from PubChem (CID 167521830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).