methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate

C9H11Cl4NO4 — CID 88661603

IUPACmethyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
SMILESCOC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)/C(C)=C\Cl
InChIInChI=1S/C9H11Cl4NO4/c1-5(3-10)6(7(15)17-2)14-8(16)18-4-9(11,12)13/h3,6H,4H2,1-2H3,(H,14,16)/b5-3-
InChIKeyVLRFTXBXWNFCFV-HYXAFXHYSA-N
MW339.00 g/mol
LogP2.77
Rot. Bonds4

About methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate

methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate (PubChem CID 88661603) has the molecular formula C9H11Cl4NO4 and a molecular weight of 339.00 g/mol. Its IUPAC name is methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
PubChem CID88661603
Molecular FormulaC9H11Cl4NO4
Molecular Weight339.00 g/mol
Exact Mass336.94
IUPAC Namemethyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
SMILESCOC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)/C(C)=C\Cl
InChIInChI=1S/C9H11Cl4NO4/c1-5(3-10)6(7(15)17-2)14-8(16)18-4-9(11,12)13/h3,6H,4H2,1-2H3,(H,14,16)/b5-3-
InChIKeyVLRFTXBXWNFCFV-HYXAFXHYSA-N
XLogP2.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.00
LogP ≤ 52.77
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

(E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid
CID 88661573
methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 15658634
methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
CID 88661509
(2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88661785
methyl (E)-2,4-dichloro-3-methylbut-3-enoate
CID 131405590
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 11545199
2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate
CID 135056556
methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate
CID 135017100
methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
CID 24867750
ethane;2,2,2-trichloroethyl acetate
CID 143703909
sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate
CID 100967419
2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid
CID 10980221

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate?
The IUPAC name of methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate (CID 88661603) is methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate.
What is the SMILES notation for methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate?
The canonical SMILES for methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate is COC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)/C(C)=C\Cl.
What is the InChIKey of methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate?
The InChIKey is VLRFTXBXWNFCFV-HYXAFXHYSA-N. The full InChI is InChI=1S/C9H11Cl4NO4/c1-5(3-10)6(7(15)17-2)14-8(16)18-4-9(11,12)13/h3,6H,4H2,1-2H3,(H,14,16)/b5-3-.
What are the key properties of methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate?
methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate has a molecular weight of 339.00 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate is sourced from PubChem (CID 88661603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).