3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine

C19H34N2O4 — CID 167481709

IUPAC3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine
SMILESCC1(C)C2CN(C(=O)CCOC3(C4CC4)CC3)CC21.CNC.O=CO
InChIInChI=1S/C16H25NO2.C2H7N.CH2O2/c1-15(2)12-9-17(10-13(12)15)14(18)5-8-19-16(6-7-16)11-3-4-11;1-3-2;2-1-3/h11-13H,3-10H2,1-2H3;3H,1-2H3;1H,(H,2,3)
InChIKeyJUVHSHBNBSMORX-UHFFFAOYSA-N
MW354.49 g/mol
LogP1.99
Rot. Bonds5

About 3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine

3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine (PubChem CID 167481709) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine.

Molecular Properties

Compound Name3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine
PubChem CID167481709
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine
SMILESCC1(C)C2CN(C(=O)CCOC3(C4CC4)CC3)CC21.CNC.O=CO
InChIInChI=1S/C16H25NO2.C2H7N.CH2O2/c1-15(2)12-9-17(10-13(12)15)14(18)5-8-19-16(6-7-16)11-3-4-11;1-3-2;2-1-3/h11-13H,3-10H2,1-2H3;3H,1-2H3;1H,(H,2,3)
InChIKeyJUVHSHBNBSMORX-UHFFFAOYSA-N
XLogP1.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 51.99
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 3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine?
The IUPAC name of 3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine (CID 167481709) is 3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine.
What is the SMILES notation for 3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine?
The canonical SMILES for 3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine is CC1(C)C2CN(C(=O)CCOC3(C4CC4)CC3)CC21.CNC.O=CO.
What is the InChIKey of 3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine?
The InChIKey is JUVHSHBNBSMORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.C2H7N.CH2O2/c1-15(2)12-9-17(10-13(12)15)14(18)5-8-19-16(6-7-16)11-3-4-11;1-3-2;2-1-3/h11-13H,3-10H2,1-2H3;3H,1-2H3;1H,(H,2,3).
What are the key properties of 3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine?
3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine has a molecular weight of 354.49 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one;formic acid;N-methylmethanamine is sourced from PubChem (CID 167481709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).