4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride

C9H16ClNO2 — CID 71209050

IUPAC4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride
SMILESCN(CC=CC(=O)O)C1CCC1.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-10(8-4-2-5-8)7-3-6-9(11)12;/h3,6,8H,2,4-5,7H2,1H3,(H,11,12);1H
InChIKeySPCJWLXVTAJJNU-UHFFFAOYSA-N
MW205.69 g/mol
LogP1.53
Rot. Bonds4

About 4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride

4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride (PubChem CID 71209050) has the molecular formula C9H16ClNO2 and a molecular weight of 205.69 g/mol. Its IUPAC name is 4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride
PubChem CID71209050
Molecular FormulaC9H16ClNO2
Molecular Weight205.69 g/mol
Exact Mass205.09
IUPAC Name4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride
SMILESCN(CC=CC(=O)O)C1CCC1.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-10(8-4-2-5-8)7-3-6-9(11)12;/h3,6,8H,2,4-5,7H2,1H3,(H,11,12);1H
InChIKeySPCJWLXVTAJJNU-UHFFFAOYSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride?
The IUPAC name of 4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride (CID 71209050) is 4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride.
What is the SMILES notation for 4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride?
The canonical SMILES for 4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride is CN(CC=CC(=O)O)C1CCC1.Cl.
What is the InChIKey of 4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride?
The InChIKey is SPCJWLXVTAJJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-10(8-4-2-5-8)7-3-6-9(11)12;/h3,6,8H,2,4-5,7H2,1H3,(H,11,12);1H.
What are the key properties of 4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride?
4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride has a molecular weight of 205.69 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride is sourced from PubChem (CID 71209050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).