2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H19Cl4NO4 — CID 135078437

IUPAC2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H19Cl4NO4/c1-15(2,3)25-14(23)21-12(13(22)24-9-16(18,19)20)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyZZRDBAFPWMVXLV-GFCCVEGCSA-N
MW431.14 g/mol
LogP4.69
Rot. Bonds5

About 2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135078437) has the molecular formula C16H19Cl4NO4 and a molecular weight of 431.14 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID135078437
Molecular FormulaC16H19Cl4NO4
Molecular Weight431.14 g/mol
Exact Mass429.01
IUPAC Name2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H19Cl4NO4/c1-15(2,3)25-14(23)21-12(13(22)24-9-16(18,19)20)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyZZRDBAFPWMVXLV-GFCCVEGCSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.14
LogP ≤ 54.69
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

tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 169042746
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
CID 10875795
CID 10875795
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]propanoic acid
CID 135322442
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135078437) is 2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZZRDBAFPWMVXLV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19Cl4NO4/c1-15(2,3)25-14(23)21-12(13(22)24-9-16(18,19)20)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,21,23)/t12-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 431.14 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135078437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).