methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate

C13H21NO2 — CID 77101210

IUPACmethyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1CC2CCC1C2)C(=O)OC
InChIInChI=1S/C13H21NO2/c1-3-11(13(15)16-2)6-7-14-9-10-4-5-12(14)8-10/h6,10,12H,3-5,7-9H2,1-2H3
InChIKeyIDRCDWLOJRMXON-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.98
Rot. Bonds4

About methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate

methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate (PubChem CID 77101210) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate
PubChem CID77101210
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1CC2CCC1C2)C(=O)OC
InChIInChI=1S/C13H21NO2/c1-3-11(13(15)16-2)6-7-14-9-10-4-5-12(14)8-10/h6,10,12H,3-5,7-9H2,1-2H3
InChIKeyIDRCDWLOJRMXON-UHFFFAOYSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
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 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate (CID 77101210) is methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate is CCC(=CCN1CC2CCC1C2)C(=O)OC.
What is the InChIKey of methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate?
The InChIKey is IDRCDWLOJRMXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-11(13(15)16-2)6-7-14-9-10-4-5-12(14)8-10/h6,10,12H,3-5,7-9H2,1-2H3.
What are the key properties of methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate?
methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate has a molecular weight of 223.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate is sourced from PubChem (CID 77101210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).