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

C7H12ClNO2 — CID 81430665

IUPACmethyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate
SMILESCOC(=O)CNC/C=C/CCl
InChIInChI=1S/C7H12ClNO2/c1-11-7(10)6-9-5-3-2-4-8/h2-3,9H,4-6H2,1H3/b3-2+
InChIKeyGTWKPHYAESZUMQ-NSCUHMNNSA-N
MW177.63 g/mol
LogP0.54
Rot. Bonds5

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

methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate (PubChem CID 81430665) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate
PubChem CID81430665
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Namemethyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate
SMILESCOC(=O)CNC/C=C/CCl
InChIInChI=1S/C7H12ClNO2/c1-11-7(10)6-9-5-3-2-4-8/h2-3,9H,4-6H2,1H3/b3-2+
InChIKeyGTWKPHYAESZUMQ-NSCUHMNNSA-N
XLogP0.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.54
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 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate
CID 81429930
2-[[(E)-4-chlorobut-2-enyl]amino]-N-ethylacetamide
CID 81429794
prop-2-enyl 4-[(2-methoxy-2-oxoethyl)amino]but-2-enoate
CID 131715957
methyl 7-chlorohept-5-enoate
CID 54573393
N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine
CID 106188446
3-[[(E)-4-chlorobut-2-enyl]amino]-N,N-dimethylpropanamide
CID 81431155
[(Z)-4-chlorobut-2-enyl]carbamic acid
CID 86674104
(E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine
CID 81429259
methyl 2-(2-chloroprop-2-enylamino)acetate
CID 60687733
3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea
CID 83121574
methyl 2-(methoxycarbonylamino)acetate
CID 14133519
methyl 2-[[(Z)-2-methyl-3-oxoprop-1-enyl]amino]acetate
CID 12714068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate (CID 81430665) is methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate is COC(=O)CNC/C=C/CCl.
What is the InChIKey of methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate?
The InChIKey is GTWKPHYAESZUMQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-11-7(10)6-9-5-3-2-4-8/h2-3,9H,4-6H2,1H3/b3-2+.
What are the key properties of methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate?
methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate has a molecular weight of 177.63 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate is sourced from PubChem (CID 81430665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).