3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid

C14H21NO3 — CID 175055427

IUPAC3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)N(C=C(C)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H21NO3/c1-10(2)13(16)15(9-11(3)14(17)18)12-7-5-4-6-8-12/h9,12H,1,4-8H2,2-3H3,(H,17,18)
InChIKeyBKETZESXGOCGJF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.71
Rot. Bonds4

About 3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid

3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid (PubChem CID 175055427) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid
PubChem CID175055427
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)N(C=C(C)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H21NO3/c1-10(2)13(16)15(9-11(3)14(17)18)12-7-5-4-6-8-12/h9,12H,1,4-8H2,2-3H3,(H,17,18)
InChIKeyBKETZESXGOCGJF-UHFFFAOYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid (CID 175055427) is 3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid is C=C(C)C(=O)N(C=C(C)C(=O)O)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid?
The InChIKey is BKETZESXGOCGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)13(16)15(9-11(3)14(17)18)12-7-5-4-6-8-12/h9,12H,1,4-8H2,2-3H3,(H,17,18).
What are the key properties of 3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid?
3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid is sourced from PubChem (CID 175055427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).