methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate

C11H19NO2 — CID 45089438

IUPACmethyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OC)CCC(N)CC1
InChIInChI=1S/C11H19NO2/c1-3-6-11(10(13)14-2)7-4-9(12)5-8-11/h3,9H,1,4-8,12H2,2H3
InChIKeyNBRVIOKTXHCEFG-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.62
Rot. Bonds3

About methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate

methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 45089438) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID45089438
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OC)CCC(N)CC1
InChIInChI=1S/C11H19NO2/c1-3-6-11(10(13)14-2)7-4-9(12)5-8-11/h3,9H,1,4-8,12H2,2H3
InChIKeyNBRVIOKTXHCEFG-UHFFFAOYSA-N
XLogP1.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.62
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 4-amino-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate (CID 45089438) is methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)OC)CCC(N)CC1.
What is the InChIKey of methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is NBRVIOKTXHCEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-6-11(10(13)14-2)7-4-9(12)5-8-11/h3,9H,1,4-8,12H2,2H3.
What are the key properties of methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate?
methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 45089438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).