methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate

C16H27NO2 — CID 103233678

IUPACmethyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNC(C)C1CC2CCC1C2)C(=O)OC
InChIInChI=1S/C16H27NO2/c1-4-13(16(18)19-3)7-8-17-11(2)15-10-12-5-6-14(15)9-12/h7,11-12,14-15,17H,4-6,8-10H2,1-3H3
InChIKeyGNBBZILNRSSTNH-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.91
Rot. Bonds6

About methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate

methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate (PubChem CID 103233678) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate
PubChem CID103233678
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Namemethyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNC(C)C1CC2CCC1C2)C(=O)OC
InChIInChI=1S/C16H27NO2/c1-4-13(16(18)19-3)7-8-17-11(2)15-10-12-5-6-14(15)9-12/h7,11-12,14-15,17H,4-6,8-10H2,1-3H3
InChIKeyGNBBZILNRSSTNH-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.91
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 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate (CID 103233678) is methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate is CCC(=CCNC(C)C1CC2CCC1C2)C(=O)OC.
What is the InChIKey of methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate?
The InChIKey is GNBBZILNRSSTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-13(16(18)19-3)7-8-17-11(2)15-10-12-5-6-14(15)9-12/h7,11-12,14-15,17H,4-6,8-10H2,1-3H3.
What are the key properties of methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate?
methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate has a molecular weight of 265.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103233678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).