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

C19H34N2O4 — CID 167481312

IUPAC(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine
SMILESCN.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C2CC2)CC1.O=CO
InChIInChI=1S/C17H27NO2.CH5N.CH2O2/c1-11(20-17(6-7-17)12-4-5-12)8-15(19)18-9-13-14(10-18)16(13,2)3;1-2;2-1-3/h11-14H,4-10H2,1-3H3;2H2,1H3;1H,(H,2,3)/t11-,13?,14?;;/m1../s1
InChIKeyLGDKMQWRGBXJGO-WSLNWULSSA-N
MW354.49 g/mol
LogP2.11
Rot. Bonds5

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

(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine (PubChem CID 167481312) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine.

Molecular Properties

Compound Name(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine
PubChem CID167481312
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine
SMILESCN.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C2CC2)CC1.O=CO
InChIInChI=1S/C17H27NO2.CH5N.CH2O2/c1-11(20-17(6-7-17)12-4-5-12)8-15(19)18-9-13-14(10-18)16(13,2)3;1-2;2-1-3/h11-14H,4-10H2,1-3H3;2H2,1H3;1H,(H,2,3)/t11-,13?,14?;;/m1../s1
InChIKeyLGDKMQWRGBXJGO-WSLNWULSSA-N
XLogP2.11
TPSA92.86 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 ≤ 52.11
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)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine?
The IUPAC name of (3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine (CID 167481312) is (3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine.
What is the SMILES notation for (3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine?
The canonical SMILES for (3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine is CN.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C2CC2)CC1.O=CO.
What is the InChIKey of (3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine?
The InChIKey is LGDKMQWRGBXJGO-WSLNWULSSA-N. The full InChI is InChI=1S/C17H27NO2.CH5N.CH2O2/c1-11(20-17(6-7-17)12-4-5-12)8-15(19)18-9-13-14(10-18)16(13,2)3;1-2;2-1-3/h11-14H,4-10H2,1-3H3;2H2,1H3;1H,(H,2,3)/t11-,13?,14?;;/m1../s1.
What are the key properties of (3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine?
(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine has a molecular weight of 354.49 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;methanamine is sourced from PubChem (CID 167481312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).