2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid

C12H18Cl3NO4 — CID 169081158

IUPAC2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
SMILESCC(NC(=O)OCC(Cl)(Cl)Cl)(C(=O)O)C1CCCCC1
InChIInChI=1S/C12H18Cl3NO4/c1-11(9(17)18,8-5-3-2-4-6-8)16-10(19)20-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,19)(H,17,18)
InChIKeyAPIIWNWHALLAKY-UHFFFAOYSA-N
MW346.64 g/mol
LogP3.51
Rot. Bonds4

About 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid

2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid (PubChem CID 169081158) has the molecular formula C12H18Cl3NO4 and a molecular weight of 346.64 g/mol. Its IUPAC name is 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
PubChem CID169081158
Molecular FormulaC12H18Cl3NO4
Molecular Weight346.64 g/mol
Exact Mass345.03
IUPAC Name2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
SMILESCC(NC(=O)OCC(Cl)(Cl)Cl)(C(=O)O)C1CCCCC1
InChIInChI=1S/C12H18Cl3NO4/c1-11(9(17)18,8-5-3-2-4-6-8)16-10(19)20-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,19)(H,17,18)
InChIKeyAPIIWNWHALLAKY-UHFFFAOYSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.64
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
The IUPAC name of 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid (CID 169081158) is 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
The canonical SMILES for 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid is CC(NC(=O)OCC(Cl)(Cl)Cl)(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
The InChIKey is APIIWNWHALLAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl3NO4/c1-11(9(17)18,8-5-3-2-4-6-8)16-10(19)20-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid has a molecular weight of 346.64 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 169081158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).