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

C9H15NO2 — CID 71209049

IUPAC(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)C1CCC1
InChIInChI=1S/C9H15NO2/c1-10(8-4-2-5-8)7-3-6-9(11)12/h3,6,8H,2,4-5,7H2,1H3,(H,11,12)/b6-3+
InChIKeyHEJQVVIICLONMT-ZZXKWVIFSA-N
MW169.22 g/mol
LogP1.11
Rot. Bonds4

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

(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid (PubChem CID 71209049) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid
PubChem CID71209049
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)C1CCC1
InChIInChI=1S/C9H15NO2/c1-10(8-4-2-5-8)7-3-6-9(11)12/h3,6,8H,2,4-5,7H2,1H3,(H,11,12)/b6-3+
InChIKeyHEJQVVIICLONMT-ZZXKWVIFSA-N
XLogP1.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.11
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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Related Compounds

4-[cyclobutyl(methyl)amino]but-2-enoyl chloride
CID 123830742
(E)-6-[cyclobutyl(methyl)amino]-2,2-dimethylhex-4-en-3-one
CID 140905940
4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid
CID 76940823
(E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid
CID 102632738
(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid
CID 62343320
N-methyl-N-(3-methylbut-2-enyl)cyclobutanamine
CID 126994828
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
(E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one
CID 126728860
(E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid
CID 63956628
(E)-4-(N,4-dimethylanilino)but-2-enoic acid
CID 62341561
4-[dimethylaminooxy(methyl)amino]but-2-enoic acid
CID 54139636

Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid (CID 71209049) is (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid is CN(C/C=C/C(=O)O)C1CCC1.
What is the InChIKey of (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid?
The InChIKey is HEJQVVIICLONMT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10(8-4-2-5-8)7-3-6-9(11)12/h3,6,8H,2,4-5,7H2,1H3,(H,11,12)/b6-3+.
What are the key properties of (E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid?
(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.11, 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 is sourced from PubChem (CID 71209049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).