2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid

C11H17NO3 — CID 61294504

IUPAC2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)NC1(C(=O)O)CCCCC1C
InChIInChI=1S/C11H17NO3/c1-3-9(13)12-11(10(14)15)7-5-4-6-8(11)2/h3,8H,1,4-7H2,2H3,(H,12,13)(H,14,15)
InChIKeyWCYSXXZUMUFQFK-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.32
Rot. Bonds3

About 2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid

2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid (PubChem CID 61294504) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
PubChem CID61294504
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)NC1(C(=O)O)CCCCC1C
InChIInChI=1S/C11H17NO3/c1-3-9(13)12-11(10(14)15)7-5-4-6-8(11)2/h3,8H,1,4-7H2,2H3,(H,12,13)(H,14,15)
InChIKeyWCYSXXZUMUFQFK-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid (CID 61294504) is 2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid is C=CC(=O)NC1(C(=O)O)CCCCC1C.
What is the InChIKey of 2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is WCYSXXZUMUFQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-9(13)12-11(10(14)15)7-5-4-6-8(11)2/h3,8H,1,4-7H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(prop-2-enoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61294504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).