(1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

C15H23F3N2O3 — CID 90019269

IUPAC(1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCCCC1)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N2O.C2HF3O2/c16-13(12-7-10-6-11(10)15-12)14-8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h9-12,15H,1-8H2,(H,14,16);(H,6,7)/t10-,11-,12+;/m1./s1
InChIKeyZXGPQAZFWMZJOG-HSASPSRMSA-N
MW336.35 g/mol
LogP2.07
Rot. Bonds3

About (1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

(1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90019269) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90019269
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Name(1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCCCC1)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N2O.C2HF3O2/c16-13(12-7-10-6-11(10)15-12)14-8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h9-12,15H,1-8H2,(H,14,16);(H,6,7)/t10-,11-,12+;/m1./s1
InChIKeyZXGPQAZFWMZJOG-HSASPSRMSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 90019269) is (1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCCCC1)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZXGPQAZFWMZJOG-HSASPSRMSA-N. The full InChI is InChI=1S/C13H22N2O.C2HF3O2/c16-13(12-7-10-6-11(10)15-12)14-8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h9-12,15H,1-8H2,(H,14,16);(H,6,7)/t10-,11-,12+;/m1./s1.
What are the key properties of (1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
(1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 336.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(cyclohexylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90019269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).