benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate

C18H23NO2 — CID 69478174

IUPACbenzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCC12CC3CC(CC(C3)N1C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H23NO2/c1-18-10-14-7-15(11-18)9-16(8-14)19(18)17(20)21-12-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3
InChIKeyANFBLKKERMLHED-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.98
Rot. Bonds2

About benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate

benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate (PubChem CID 69478174) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate
PubChem CID69478174
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namebenzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCC12CC3CC(CC(C3)N1C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H23NO2/c1-18-10-14-7-15(11-18)9-16(8-14)19(18)17(20)21-12-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3
InChIKeyANFBLKKERMLHED-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate?
The IUPAC name of benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate (CID 69478174) is benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate.
What is the SMILES notation for benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate?
The canonical SMILES for benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate is CC12CC3CC(CC(C3)N1C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate?
The InChIKey is ANFBLKKERMLHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-18-10-14-7-15(11-18)9-16(8-14)19(18)17(20)21-12-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3.
What are the key properties of benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate?
benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-methyl-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate is sourced from PubChem (CID 69478174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).