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

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

(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide (PubChem CID 167522832) has the molecular formula C20H31F3N2O5 and a molecular weight of 436.47 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;2,2,2-trifluoroacetamide.

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;2,2,2-trifluoroacetamide
PubChem CID	167522832
Molecular Formula	C20H31F3N2O5
Molecular Weight	436.47 g/mol
Exact Mass	436.22
IUPAC Name	(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILES	C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C2CC2)CC1.NC(=O)C(F)(F)F.O=CO
InChI	InChI=1S/C17H27NO2.C2H2F3NO.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;3-2(4,5)1(6)7;2-1-3/h11-14H,4-10H2,1-3H3;(H2,6,7);1H,(H,2,3)/t11-,13?,14?;;/m1../s1
InChIKey	ASYZVLUHAIIXSL-WSLNWULSSA-N
XLogP	2.57
TPSA	109.93 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

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;2,2,2-trifluoroacetamide?

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;2,2,2-trifluoroacetamide (CID 167522832) is (3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide.

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;2,2,2-trifluoroacetamide?

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;2,2,2-trifluoroacetamide is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C2CC2)CC1.NC(=O)C(F)(F)F.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;2,2,2-trifluoroacetamide?

The InChIKey is ASYZVLUHAIIXSL-WSLNWULSSA-N. The full InChI is InChI=1S/C17H27NO2.C2H2F3NO.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;3-2(4,5)1(6)7;2-1-3/h11-14H,4-10H2,1-3H3;(H2,6,7);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;2,2,2-trifluoroacetamide?

(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide has a molecular weight of 436.47 g/mol, XLogP of 2.57, 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;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).