methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate

C12H21NO2 — CID 62353103

IUPACmethyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
SMILESC=CCNC1(C(=O)OC)CCCCC1C
InChIInChI=1S/C12H21NO2/c1-4-9-13-12(11(14)15-3)8-6-5-7-10(12)2/h4,10,13H,1,5-9H2,2-3H3
InChIKeyIMPYGXPPQBHANZ-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate

methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate (PubChem CID 62353103) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
PubChem CID62353103
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
SMILESC=CCNC1(C(=O)OC)CCCCC1C
InChIInChI=1S/C12H21NO2/c1-4-9-13-12(11(14)15-3)8-6-5-7-10(12)2/h4,10,13H,1,5-9H2,2-3H3
InChIKeyIMPYGXPPQBHANZ-UHFFFAOYSA-N
XLogP1.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate (CID 62353103) is methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate is C=CCNC1(C(=O)OC)CCCCC1C.
What is the InChIKey of methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate?
The InChIKey is IMPYGXPPQBHANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-9-13-12(11(14)15-3)8-6-5-7-10(12)2/h4,10,13H,1,5-9H2,2-3H3.
What are the key properties of methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate?
methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 62353103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).