1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid

C12H19NO3 — CID 43163116

IUPAC1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESC/C=C/C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H19NO3/c1-3-4-10(14)13-12(11(15)16)7-5-9(2)6-8-12/h3-4,9H,5-8H2,1-2H3,(H,13,14)(H,15,16)/b4-3+
InChIKeyZZLOAZLPHMMFMB-ONEGZZNKSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds3

About 1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid

1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 43163116) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID43163116
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESC/C=C/C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H19NO3/c1-3-4-10(14)13-12(11(15)16)7-5-9(2)6-8-12/h3-4,9H,5-8H2,1-2H3,(H,13,14)(H,15,16)/b4-3+
InChIKeyZZLOAZLPHMMFMB-ONEGZZNKSA-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-(cyclopentylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 16791650
1-(cyclopentanecarbonylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43341471
1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid
CID 43341626
1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43163089
1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 115910033
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 122108091
1-[(2-methoxy-2-methylpropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 103018203
4-methyl-1-[[methyl(propan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61181106
1-(cyclobutylamino)-4-methylcyclohexane-1-carboxylic acid
CID 82237604
4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 79202744
1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 65042943

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid (CID 43163116) is 1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid is C/C=C/C(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZZLOAZLPHMMFMB-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-10(14)13-12(11(15)16)7-5-9(2)6-8-12/h3-4,9H,5-8H2,1-2H3,(H,13,14)(H,15,16)/b4-3+.
What are the key properties of 1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-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)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43163116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).