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

C16H29NO4 — CID 167482054

IUPAC(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.O=CO
InChIInChI=1S/C15H27NO2.CH2O2/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;2-1-3/h10-12H,7-9H2,1-6H3;1H,(H,2,3)/t10-,11?,12?;/m1./s1
InChIKeyXKAKQOIZHLEIHI-CVEKITNISA-N
MW299.41 g/mol
LogP2.40
Rot. Bonds3

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

(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid (PubChem CID 167482054) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid.

Molecular Properties

Compound Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid
PubChem CID167482054
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.O=CO
InChIInChI=1S/C15H27NO2.CH2O2/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;2-1-3/h10-12H,7-9H2,1-6H3;1H,(H,2,3)/t10-,11?,12?;/m1./s1
InChIKeyXKAKQOIZHLEIHI-CVEKITNISA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.40
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-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid?
The IUPAC name of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid (CID 167482054) is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid.
What is the SMILES notation for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid?
The canonical SMILES for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.O=CO.
What is the InChIKey of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid?
The InChIKey is XKAKQOIZHLEIHI-CVEKITNISA-N. The full InChI is InChI=1S/C15H27NO2.CH2O2/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;2-1-3/h10-12H,7-9H2,1-6H3;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-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid?
(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid has a molecular weight of 299.41 g/mol, XLogP of 2.40, 3 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-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid is sourced from PubChem (CID 167482054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).