4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid

C11H17NO3 — CID 140509986

IUPAC4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17NO3/c1-7(2)10(13)12-9-5-3-8(4-6-9)11(14)15/h8-9H,1,3-6H2,2H3,(H,12,13)(H,14,15)
InChIKeyNYTGGQUESNSFLB-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.32
Rot. Bonds3

About 4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid

4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid (PubChem CID 140509986) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid
PubChem CID140509986
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17NO3/c1-7(2)10(13)12-9-5-3-8(4-6-9)11(14)15/h8-9H,1,3-6H2,2H3,(H,12,13)(H,14,15)
InChIKeyNYTGGQUESNSFLB-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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Related Compounds

4-Acetamidocyclohexane-1-carboxylic acid
CID 14788214
4-Cyclopentaneamidocyclohexane-1-carboxylic acid
CID 21572331
4-(2-Cyclopentylacetamido)cyclohexane-1-carboxylic acid
CID 47003024
4-(2-Cyclohexylacetamido)cyclohexane-1-carboxylic acid
CID 47003034
4-[(3,3,3-Trifluoro-2-methylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 120185591
3-(2-Acetamidocyclohexyl)propanoic acid
CID 13799941
4-(2,2-Dimethylbutanoylamino)cyclohexane-1-carboxylic acid
CID 20761304
4-Acetamido-1-methylcyclohexane-1-carboxylic acid
CID 54516442
CID 57880651
CID 57880651
4-(Prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 60808068
4-(2,2-Dimethylpropanamido)cyclohexane-1-carboxylic acid
CID 60809347
4-(2-Methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 60809665

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid (CID 140509986) is 4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid is C=C(C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is NYTGGQUESNSFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(2)10(13)12-9-5-3-8(4-6-9)11(14)15/h8-9H,1,3-6H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid?
4-(2-methylprop-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 4-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140509986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).