methyl 3-[chloro(prop-2-enyl)amino]propanoate

C7H12ClNO2 — CID 134927058

IUPACmethyl 3-[chloro(prop-2-enyl)amino]propanoate
SMILESC=CCN(Cl)CCC(=O)OC
InChIInChI=1S/C7H12ClNO2/c1-3-5-9(8)6-4-7(10)11-2/h3H,1,4-6H2,2H3
InChIKeyBNXOVVLDPVNVHQ-UHFFFAOYSA-N
MW177.63 g/mol
LogP1.19
Rot. Bonds5

About methyl 3-[chloro(prop-2-enyl)amino]propanoate

methyl 3-[chloro(prop-2-enyl)amino]propanoate (PubChem CID 134927058) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is methyl 3-[chloro(prop-2-enyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[chloro(prop-2-enyl)amino]propanoate
PubChem CID134927058
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Namemethyl 3-[chloro(prop-2-enyl)amino]propanoate
SMILESC=CCN(Cl)CCC(=O)OC
InChIInChI=1S/C7H12ClNO2/c1-3-5-9(8)6-4-7(10)11-2/h3H,1,4-6H2,2H3
InChIKeyBNXOVVLDPVNVHQ-UHFFFAOYSA-N
XLogP1.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[chloro(prop-2-enyl)amino]propanoate?
The IUPAC name of methyl 3-[chloro(prop-2-enyl)amino]propanoate (CID 134927058) is methyl 3-[chloro(prop-2-enyl)amino]propanoate.
What is the SMILES notation for methyl 3-[chloro(prop-2-enyl)amino]propanoate?
The canonical SMILES for methyl 3-[chloro(prop-2-enyl)amino]propanoate is C=CCN(Cl)CCC(=O)OC.
What is the InChIKey of methyl 3-[chloro(prop-2-enyl)amino]propanoate?
The InChIKey is BNXOVVLDPVNVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-3-5-9(8)6-4-7(10)11-2/h3H,1,4-6H2,2H3.
What are the key properties of methyl 3-[chloro(prop-2-enyl)amino]propanoate?
methyl 3-[chloro(prop-2-enyl)amino]propanoate has a molecular weight of 177.63 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[chloro(prop-2-enyl)amino]propanoate is sourced from PubChem (CID 134927058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).