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

C16H27NO4 — CID 167521581

IUPAC(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;formic acid
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.O=CO
InChIInChI=1S/C15H25NO2.CH2O2/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;2-1-3/h10-12H,5-9H2,1-4H3;1H,(H,2,3)/t10-,11?,12?;/m1./s1
InChIKeyFDMJHVMMJIEYSY-CVEKITNISA-N
MW297.39 g/mol
LogP2.15
Rot. Bonds4

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

(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;formic acid (PubChem CID 167521581) has the molecular formula C16H27NO4 and a molecular weight of 297.39 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.

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
PubChem CID167521581
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;formic acid
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.O=CO
InChIInChI=1S/C15H25NO2.CH2O2/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;2-1-3/h10-12H,5-9H2,1-4H3;1H,(H,2,3)/t10-,11?,12?;/m1./s1
InChIKeyFDMJHVMMJIEYSY-CVEKITNISA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.15
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)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;formic acid?
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 (CID 167521581) is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;formic acid.
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?
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 is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.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?
The InChIKey is FDMJHVMMJIEYSY-CVEKITNISA-N. The full InChI is InChI=1S/C15H25NO2.CH2O2/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;2-1-3/h10-12H,5-9H2,1-4H3;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?
(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;formic acid has a molecular weight of 297.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 167521581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).