2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid

C12H19NO3 — CID 115909861

IUPAC2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C=C(/C)C(=O)NC1CCCCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16/h3,9-10H,4-7H2,1-2H3,(H,13,14)(H,15,16)/b8-3-
InChIKeyAHQVWCDVWUXRJS-BAQGIRSFSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds3

About 2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid

2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 115909861) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID115909861
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C=C(/C)C(=O)NC1CCCCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16/h3,9-10H,4-7H2,1-2H3,(H,13,14)(H,15,16)/b8-3-
InChIKeyAHQVWCDVWUXRJS-BAQGIRSFSA-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

(E)-N-cyclohexyl-2-methylbut-2-enamide
CID 14316395
cis-(1S,2R)-2-(methylamino)cyclohexane-1-carboxylic acid
CID 66806131
2-(3-methylbut-2-enoylamino)cyclopentane-1-carboxylic acid
CID 64812260
2-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxamide
CID 132969236
trans-(1S,2S)-2-(methylamino)cyclohexane-1-carboxylic acid;hydrobromide
CID 118692709
2-[(2-methylcyclopentanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 107175594
2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid
CID 116678139
2-[(2-acetamidoacetyl)amino]cyclohexane-1-carboxylic acid
CID 64814150
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
2-(cyclopentanecarbonylamino)cyclopentane-1-carboxylic acid
CID 64814347
trans-(1R,2R)-2-(methoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 59166337
2-(methoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 64817772

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 115909861) is 2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid is C/C=C(/C)C(=O)NC1CCCCC1C(=O)O.
What is the InChIKey of 2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AHQVWCDVWUXRJS-BAQGIRSFSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16/h3,9-10H,4-7H2,1-2H3,(H,13,14)(H,15,16)/b8-3-.
What are the key properties of 2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid?
2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-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 2-[[(Z)-2-methylbut-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115909861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).