1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid

C12H19NO3 — CID 115910186

IUPAC1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)/C=C/C(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H19NO3/c1-11(2,3)8-5-9(14)13-12(10(15)16)6-4-7-12/h5,8H,4,6-7H2,1-3H3,(H,13,14)(H,15,16)/b8-5+
InChIKeyUCMZQGOAWPULKF-VMPITWQZSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds3

About 1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid

1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 115910186) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID115910186
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)/C=C/C(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H19NO3/c1-11(2,3)8-5-9(14)13-12(10(15)16)6-4-7-12/h5,8H,4,6-7H2,1-3H3,(H,13,14)(H,15,16)/b8-5+
InChIKeyUCMZQGOAWPULKF-VMPITWQZSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
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

1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid
CID 43341626
1-[(2-amino-2-methylpropanoyl)amino]cyclobutane-1-carboxylic acid
CID 81161173
1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 81157772
1-(methylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81162026
1-[[(Z)-2-methylbut-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 115910158
1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 43163116
4-(3-carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 138674213
1-(pentanoylamino)cyclobutane-1-carboxylic acid
CID 81164926
1-[[2-methyl-2-(methylamino)propanoyl]amino]cycloheptane-1-carboxylic acid
CID 62846183
1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid
CID 91943215
1-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 43351025
1-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 115343519

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid (CID 115910186) is 1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid is CC(C)(C)/C=C/C(=O)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is UCMZQGOAWPULKF-VMPITWQZSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)8-5-9(14)13-12(10(15)16)6-4-7-12/h5,8H,4,6-7H2,1-3H3,(H,13,14)(H,15,16)/b8-5+.
What are the key properties of 1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid?
1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115910186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).