[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid

C17H29F3N2O4 — CID 68706543

IUPAC[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)CN(CC(F)(F)F)C(=O)O
InChIInChI=1S/C17H29F3N2O4/c1-16(2,3)26-14(23)21-13(9-12-7-5-4-6-8-12)10-22(15(24)25)11-17(18,19)20/h12-13H,4-11H2,1-3H3,(H,21,23)(H,24,25)/t13-/m0/s1
InChIKeyVSQAQXYPIJWKMR-ZDUSSCGKSA-N
MW382.42 g/mol
LogP4.39
Rot. Bonds6

About [(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid

[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 68706543) has the molecular formula C17H29F3N2O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID68706543
Molecular FormulaC17H29F3N2O4
Molecular Weight382.42 g/mol
Exact Mass382.21
IUPAC Name[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)CN(CC(F)(F)F)C(=O)O
InChIInChI=1S/C17H29F3N2O4/c1-16(2,3)26-14(23)21-13(9-12-7-5-4-6-8-12)10-22(15(24)25)11-17(18,19)20/h12-13H,4-11H2,1-3H3,(H,21,23)(H,24,25)/t13-/m0/s1
InChIKeyVSQAQXYPIJWKMR-ZDUSSCGKSA-N
XLogP4.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of [(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid (CID 68706543) is [(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for [(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for [(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)CN(CC(F)(F)F)C(=O)O.
What is the InChIKey of [(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is VSQAQXYPIJWKMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29F3N2O4/c1-16(2,3)26-14(23)21-13(9-12-7-5-4-6-8-12)10-22(15(24)25)11-17(18,19)20/h12-13H,4-11H2,1-3H3,(H,21,23)(H,24,25)/t13-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid?
[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 382.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 68706543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).