ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate

C20H25NO2 — CID 70593949

IUPACethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
SMILESC=C[C@]12CC3C(C(=O)OCC)CC1C(Cc1ccccc12)N3C
InChIInChI=1S/C20H25NO2/c1-4-20-12-18-14(19(22)23-5-2)11-16(20)17(21(18)3)10-13-8-6-7-9-15(13)20/h4,6-9,14,16-18H,1,5,10-12H2,2-3H3/t14?,16?,17?,18?,20-/m1/s1
InChIKeyOKEHNOCRGJJRKQ-IOLPDUEZSA-N
MW311.43 g/mol
LogP2.94
Rot. Bonds3

About ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate

ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate (PubChem CID 70593949) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
PubChem CID70593949
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nameethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
SMILESC=C[C@]12CC3C(C(=O)OCC)CC1C(Cc1ccccc12)N3C
InChIInChI=1S/C20H25NO2/c1-4-20-12-18-14(19(22)23-5-2)11-16(20)17(21(18)3)10-13-8-6-7-9-15(13)20/h4,6-9,14,16-18H,1,5,10-12H2,2-3H3/t14?,16?,17?,18?,20-/m1/s1
InChIKeyOKEHNOCRGJJRKQ-IOLPDUEZSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
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 ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
The IUPAC name of ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate (CID 70593949) is ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate is C=C[C@]12CC3C(C(=O)OCC)CC1C(Cc1ccccc12)N3C.
What is the InChIKey of ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
The InChIKey is OKEHNOCRGJJRKQ-IOLPDUEZSA-N. The full InChI is InChI=1S/C20H25NO2/c1-4-20-12-18-14(19(22)23-5-2)11-16(20)17(21(18)3)10-13-8-6-7-9-15(13)20/h4,6-9,14,16-18H,1,5,10-12H2,2-3H3/t14?,16?,17?,18?,20-/m1/s1.
What are the key properties of ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate?
ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 70593949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).