2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate

C15H24Cl3NO4 — CID 91741037

IUPAC2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
SMILESCC(C)COC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)C1CCCCC1
InChIInChI=1S/C15H24Cl3NO4/c1-10(2)8-22-13(20)12(11-6-4-3-5-7-11)19-14(21)23-9-15(16,17)18/h10-12H,3-9H2,1-2H3,(H,19,21)
InChIKeyDIJJYKUPSURZAL-UHFFFAOYSA-N
MW388.72 g/mol
LogP4.23
Rot. Bonds6

About 2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate

2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate (PubChem CID 91741037) has the molecular formula C15H24Cl3NO4 and a molecular weight of 388.72 g/mol. Its IUPAC name is 2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
PubChem CID91741037
Molecular FormulaC15H24Cl3NO4
Molecular Weight388.72 g/mol
Exact Mass387.08
IUPAC Name2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
SMILESCC(C)COC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)C1CCCCC1
InChIInChI=1S/C15H24Cl3NO4/c1-10(2)8-22-13(20)12(11-6-4-3-5-7-11)19-14(21)23-9-15(16,17)18/h10-12H,3-9H2,1-2H3,(H,19,21)
InChIKeyDIJJYKUPSURZAL-UHFFFAOYSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.72
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 11501269
2-methylpropyl N-(1-cyclohexyl-2,2-dihydroxyethyl)carbamate
CID 142110329
(2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
CID 162679583
chloromethyl 2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 165440604
2-methylpropyl N-(2-amino-1-cyclopentylethyl)carbamate
CID 106737744
bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate
CID 118088624
butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736802
(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 11568786
2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate
CID 141404608
methyl N-[(1S)-1-cyclohexyl-4-methyl-2-oxopentyl]carbamate
CID 161131718
decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736837
dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate
CID 91732540

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate?
The IUPAC name of 2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate (CID 91741037) is 2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate.
What is the SMILES notation for 2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate?
The canonical SMILES for 2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate is CC(C)COC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)C1CCCCC1.
What is the InChIKey of 2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate?
The InChIKey is DIJJYKUPSURZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Cl3NO4/c1-10(2)8-22-13(20)12(11-6-4-3-5-7-11)19-14(21)23-9-15(16,17)18/h10-12H,3-9H2,1-2H3,(H,19,21).
What are the key properties of 2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate?
2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate has a molecular weight of 388.72 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate is sourced from PubChem (CID 91741037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).