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

C18H29F3N2O5 — CID 167521293

IUPAC(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C15H25NO2.C2H2F3NO.CH2O2/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;3-2(4,5)1(6)7;2-1-3/h10-12H,5-9H2,1-4H3;(H2,6,7);1H,(H,2,3)/t10-,11?,12?;;/m1../s1
InChIKeyWPHCUEHPIJAUJU-DDSAHXNVSA-N
MW410.43 g/mol
LogP2.18
Rot. Bonds4

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

(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;formic acid;2,2,2-trifluoroacetamide (PubChem CID 167521293) has the molecular formula C18H29F3N2O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-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-(1-methylcyclopropyl)oxybutan-1-one;formic acid;2,2,2-trifluoroacetamide
PubChem CID167521293
Molecular FormulaC18H29F3N2O5
Molecular Weight410.43 g/mol
Exact Mass410.20
IUPAC Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C15H25NO2.C2H2F3NO.CH2O2/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;3-2(4,5)1(6)7;2-1-3/h10-12H,5-9H2,1-4H3;(H2,6,7);1H,(H,2,3)/t10-,11?,12?;;/m1../s1
InChIKeyWPHCUEHPIJAUJU-DDSAHXNVSA-N
XLogP2.18
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.18
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-(1-methylcyclopropyl)oxybutan-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-(1-methylcyclopropyl)oxybutan-1-one;formic acid;2,2,2-trifluoroacetamide (CID 167521293) is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-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-(1-methylcyclopropyl)oxybutan-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-(1-methylcyclopropyl)oxybutan-1-one;formic acid;2,2,2-trifluoroacetamide is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.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-(1-methylcyclopropyl)oxybutan-1-one;formic acid;2,2,2-trifluoroacetamide?
The InChIKey is WPHCUEHPIJAUJU-DDSAHXNVSA-N. The full InChI is InChI=1S/C15H25NO2.C2H2F3NO.CH2O2/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;3-2(4,5)1(6)7;2-1-3/h10-12H,5-9H2,1-4H3;(H2,6,7);1H,(H,2,3)/t10-,11?,12?;;/m1../s1.
What are the key properties of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;formic acid;2,2,2-trifluoroacetamide?
(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;formic acid;2,2,2-trifluoroacetamide has a molecular weight of 410.43 g/mol, XLogP of 2.18, 4 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-(1-methylcyclopropyl)oxybutan-1-one;formic acid;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).