methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

C7H10Cl3NO4 — CID 15658634

IUPACmethyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO4/c1-4(5(12)14-2)11-6(13)15-3-7(8,9)10/h4H,3H2,1-2H3,(H,11,13)/t4-/m0/s1
InChIKeyKOPXNPKLVTYMQI-BYPYZUCNSA-N
MW278.52 g/mol
LogP1.64
Rot. Bonds3

About methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (PubChem CID 15658634) has the molecular formula C7H10Cl3NO4 and a molecular weight of 278.52 g/mol. Its IUPAC name is methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
PubChem CID15658634
Molecular FormulaC7H10Cl3NO4
Molecular Weight278.52 g/mol
Exact Mass276.97
IUPAC Namemethyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO4/c1-4(5(12)14-2)11-6(13)15-3-7(8,9)10/h4H,3H2,1-2H3,(H,11,13)/t4-/m0/s1
InChIKeyKOPXNPKLVTYMQI-BYPYZUCNSA-N
XLogP1.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.52
LogP ≤ 51.64
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

methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
CID 88661603
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 11545199
5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid
CID 175302418
2,2,2-trichloroethyl (2S)-2-aminopropanoate
CID 10900160
(E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid
CID 88661573
methyl (2R)-2-acetamidopropanoate
CID 6951031
sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate
CID 100967419
2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid
CID 10980221
methyl (2R)-4,4,4-trichloro-2-methylbutanoate
CID 6932681
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517
methyl 2-(2-chloropropanoylamino)propanoate
CID 60780321
methyl (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 7024878

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (CID 15658634) is methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is COC(=O)[C@H](C)NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The InChIKey is KOPXNPKLVTYMQI-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H10Cl3NO4/c1-4(5(12)14-2)11-6(13)15-3-7(8,9)10/h4H,3H2,1-2H3,(H,11,13)/t4-/m0/s1.
What are the key properties of methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate has a molecular weight of 278.52 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 15658634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).