methyl 3-amino-3-ethyliminopropanoate;hydrochloride

C6H13ClN2O2 — CID 88615986

IUPACmethyl 3-amino-3-ethyliminopropanoate;hydrochloride
SMILESCC/N=C(\N)CC(=O)OC.Cl
InChIInChI=1S/C6H12N2O2.ClH/c1-3-8-5(7)4-6(9)10-2;/h3-4H2,1-2H3,(H2,7,8);1H
InChIKeySFGVYIRXGQUMPF-UHFFFAOYSA-N
MW180.63 g/mol
LogP0.35
Rot. Bonds3

About methyl 3-amino-3-ethyliminopropanoate;hydrochloride

methyl 3-amino-3-ethyliminopropanoate;hydrochloride (PubChem CID 88615986) has the molecular formula C6H13ClN2O2 and a molecular weight of 180.63 g/mol. Its IUPAC name is methyl 3-amino-3-ethyliminopropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-ethyliminopropanoate;hydrochloride
PubChem CID88615986
Molecular FormulaC6H13ClN2O2
Molecular Weight180.63 g/mol
Exact Mass180.07
IUPAC Namemethyl 3-amino-3-ethyliminopropanoate;hydrochloride
SMILESCC/N=C(\N)CC(=O)OC.Cl
InChIInChI=1S/C6H12N2O2.ClH/c1-3-8-5(7)4-6(9)10-2;/h3-4H2,1-2H3,(H2,7,8);1H
InChIKeySFGVYIRXGQUMPF-UHFFFAOYSA-N
XLogP0.35
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate;dihydrochloride
CID 45259460
(1-Amino-3-methoxy-3-oxopropylidene)azanium chloride
CID 135078595
Ethyl 3-amino-3-ethyliminopropanoate
CID 14050989
Methyl 2-Amidinoacetate Hydrochloride
CID 19988776
Ethyl 3-methylamino-3-iminopropionate Hydrochloride
CID 20567864
Ethyl 3-imino-3-(methylamino)propanoate
CID 20567865
Methyl 3-amino-3-cyclobutyliminopropanoate
CID 53719018
Ethyl 3-amino-3-propan-2-yliminopropanoate
CID 53780830
Methyl 3-amino-3-methyliminopropanoate
CID 53906015
Methyl 3-amino-3-propyliminopropanoate
CID 53922408
Butyl 3-amino-3-ethyliminopropanoate
CID 53937057
Methyl 3-amino-3-cyclopropyliminopropanoate
CID 53964223

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-ethyliminopropanoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-ethyliminopropanoate;hydrochloride (CID 88615986) is methyl 3-amino-3-ethyliminopropanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-ethyliminopropanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-ethyliminopropanoate;hydrochloride is CC/N=C(\N)CC(=O)OC.Cl.
What is the InChIKey of methyl 3-amino-3-ethyliminopropanoate;hydrochloride?
The InChIKey is SFGVYIRXGQUMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2.ClH/c1-3-8-5(7)4-6(9)10-2;/h3-4H2,1-2H3,(H2,7,8);1H.
What are the key properties of methyl 3-amino-3-ethyliminopropanoate;hydrochloride?
methyl 3-amino-3-ethyliminopropanoate;hydrochloride has a molecular weight of 180.63 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-ethyliminopropanoate;hydrochloride is sourced from PubChem (CID 88615986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).