2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid

C11H17NO3 — CID 81163727

IUPAC2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid
SMILESC/C=C/C(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C11H17NO3/c1-2-4-9(13)12-8-11(5-3-6-11)7-10(14)15/h2,4H,3,5-8H2,1H3,(H,12,13)(H,14,15)/b4-2+
InChIKeyGKONTFMVCZPNQJ-DUXPYHPUSA-N
MW211.26 g/mol
LogP1.32
Rot. Bonds5

About 2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid

2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid (PubChem CID 81163727) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid
PubChem CID81163727
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid
SMILESC/C=C/C(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C11H17NO3/c1-2-4-9(13)12-8-11(5-3-6-11)7-10(14)15/h2,4H,3,5-8H2,1H3,(H,12,13)(H,14,15)/b4-2+
InChIKeyGKONTFMVCZPNQJ-DUXPYHPUSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1-methylcyclohexyl)methyl]but-2-enamide
CID 103753261
2-[1-[(dimethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164855
2-[1-[[(2,2-dimethylcyclopropanecarbonyl)amino]methyl]cyclobutyl]acetic acid
CID 107000485
2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164049
2-[1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutyl]acetic acid
CID 81162365
2-[1-[(dimethylaminocarbamoylamino)methyl]cyclobutyl]acetic acid
CID 83019357
2-[1-[(heptanoylamino)methyl]cyclobutyl]acetic acid
CID 81165521
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
(E)-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]but-2-enamide
CID 103800053
(E)-N-[(1-phenylcyclobutyl)methyl]but-2-enamide
CID 110477964
2-[1-(butylaminomethyl)cyclopentyl]acetic acid
CID 23174791
2-[1-[(3-aminopropanoylamino)methyl]cyclobutyl]acetic acid
CID 81161274

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid (CID 81163727) is 2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid is C/C=C/C(=O)NCC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid?
The InChIKey is GKONTFMVCZPNQJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-4-9(13)12-8-11(5-3-6-11)7-10(14)15/h2,4H,3,5-8H2,1H3,(H,12,13)(H,14,15)/b4-2+.
What are the key properties of 2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid?
2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid has a molecular weight of 211.26 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81163727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).