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

C9H16ClNO2 — CID 71209048

IUPAC(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride
SMILESCN(C/C=C/C(=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/b6-3+;
InChIKeySPCJWLXVTAJJNU-ZIKNSQGESA-N
MW205.69 g/mol
LogP1.53
Rot. Bonds4

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

(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride (PubChem CID 71209048) has the molecular formula C9H16ClNO2 and a molecular weight of 205.69 g/mol. Its IUPAC name is (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride
PubChem CID71209048
Molecular FormulaC9H16ClNO2
Molecular Weight205.69 g/mol
Exact Mass205.09
IUPAC Name(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride
SMILESCN(C/C=C/C(=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/b6-3+;
InChIKeySPCJWLXVTAJJNU-ZIKNSQGESA-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 (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride (CID 71209048) is (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride is CN(C/C=C/C(=O)O)C1CCC1.Cl.
What is the InChIKey of (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride?
The InChIKey is SPCJWLXVTAJJNU-ZIKNSQGESA-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/b6-3+;.
What are the key properties of (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride?
(E)-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 (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid;hydrochloride is sourced from PubChem (CID 71209048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).