methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate

C13H21NO3 — CID 30709404

IUPACmethyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C=C(C)C)CCCCC1
InChIInChI=1S/C13H21NO3/c1-10(2)9-11(15)14-13(12(16)17-3)7-5-4-6-8-13/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyFUJIEBZOAJOGQG-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.94
Rot. Bonds3

About methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate

methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate (PubChem CID 30709404) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate
PubChem CID30709404
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C=C(C)C)CCCCC1
InChIInChI=1S/C13H21NO3/c1-10(2)9-11(15)14-13(12(16)17-3)7-5-4-6-8-13/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyFUJIEBZOAJOGQG-UHFFFAOYSA-N
XLogP1.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate (CID 30709404) is methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)C=C(C)C)CCCCC1.
What is the InChIKey of methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate?
The InChIKey is FUJIEBZOAJOGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)9-11(15)14-13(12(16)17-3)7-5-4-6-8-13/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate?
methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 30709404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).