methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate

C14H14Cl3NO3 — CID 101210331

IUPACmethyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N/C=C\C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3NO3/c1-21-13(20)11(9-10-5-3-2-4-6-10)18-8-7-12(19)14(15,16)17/h2-8,11,18H,9H2,1H3/b8-7-/t11-/m0/s1
InChIKeyXTHDRWHCWNZHMV-TVRMLOFPSA-N
MW350.63 g/mol
LogP2.81
Rot. Bonds6

About methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate (PubChem CID 101210331) has the molecular formula C14H14Cl3NO3 and a molecular weight of 350.63 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate
PubChem CID101210331
Molecular FormulaC14H14Cl3NO3
Molecular Weight350.63 g/mol
Exact Mass349.00
IUPAC Namemethyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N/C=C\C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3NO3/c1-21-13(20)11(9-10-5-3-2-4-6-10)18-8-7-12(19)14(15,16)17/h2-8,11,18H,9H2,1H3/b8-7-/t11-/m0/s1
InChIKeyXTHDRWHCWNZHMV-TVRMLOFPSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.63
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate with MolForge

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Related Compounds

3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid
CID 23247360
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl 2-methyl-3-phenylpropanoate
CID 11105919
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-3-phenyl-2-(phosphorosoamino)propanoate
CID 174369868
methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate
CID 95401153
methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate
CID 45076880
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
CID 4255047

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate (CID 101210331) is methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)N/C=C\C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate?
The InChIKey is XTHDRWHCWNZHMV-TVRMLOFPSA-N. The full InChI is InChI=1S/C14H14Cl3NO3/c1-21-13(20)11(9-10-5-3-2-4-6-10)18-8-7-12(19)14(15,16)17/h2-8,11,18H,9H2,1H3/b8-7-/t11-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate has a molecular weight of 350.63 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate is sourced from PubChem (CID 101210331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).