methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate

C8H14ClNO2 — CID 81429930

IUPACmethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate
SMILESCOC(=O)CCNC/C=C/CCl
InChIInChI=1S/C8H14ClNO2/c1-12-8(11)4-7-10-6-3-2-5-9/h2-3,10H,4-7H2,1H3/b3-2+
InChIKeyFUQZQYVYBYHESH-NSCUHMNNSA-N
MW191.66 g/mol
LogP0.93
Rot. Bonds6

About methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate

methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate (PubChem CID 81429930) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate
PubChem CID81429930
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Namemethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate
SMILESCOC(=O)CCNC/C=C/CCl
InChIInChI=1S/C8H14ClNO2/c1-12-8(11)4-7-10-6-3-2-5-9/h2-3,10H,4-7H2,1H3/b3-2+
InChIKeyFUQZQYVYBYHESH-NSCUHMNNSA-N
XLogP0.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate
CID 81430665
3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide
CID 81431155
methyl 7-chlorohept-5-enoate
CID 54573393
(E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine
CID 81429259
methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate
CID 118875988
3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea
CID 83121574
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
methyl 4-chloro(111C)butanoate
CID 11579134
2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide
CID 81429794
dimethyl (E)-oct-4-enedioate
CID 15585051
methyl 3-(pyrimidin-5-ylmethylamino)propanoate
CID 62758953
methyl 7-chloroheptanoate
CID 529989

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate?
The IUPAC name of methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate (CID 81429930) is methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate is COC(=O)CCNC/C=C/CCl.
What is the InChIKey of methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate?
The InChIKey is FUQZQYVYBYHESH-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-12-8(11)4-7-10-6-3-2-5-9/h2-3,10H,4-7H2,1H3/b3-2+.
What are the key properties of methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate?
methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate has a molecular weight of 191.66 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate is sourced from PubChem (CID 81429930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).