[(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate

C20H28N2O2 — CID 156602499

IUPAC[(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)O[C@@H]2C[C@H]3C[C@@H]2[C@H]2CCCCN2[C@H]3C)cc1
InChIInChI=1S/C20H28N2O2/c1-13-6-8-16(9-7-13)21-20(23)24-19-12-15-11-17(19)18-5-3-4-10-22(18)14(15)2/h6-9,14-15,17-19H,3-5,10-12H2,1-2H3,(H,21,23)/t14-,15+,17+,18+,19+/m0/s1
InChIKeyWQYXCPUGQWEXMJ-ZPKKHLQPSA-N
MW328.46 g/mol
LogP4.19
Rot. Bonds2

About [(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate

[(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate (PubChem CID 156602499) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is [(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate
PubChem CID156602499
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name[(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)O[C@@H]2C[C@H]3C[C@@H]2[C@H]2CCCCN2[C@H]3C)cc1
InChIInChI=1S/C20H28N2O2/c1-13-6-8-16(9-7-13)21-20(23)24-19-12-15-11-17(19)18-5-3-4-10-22(18)14(15)2/h6-9,14-15,17-19H,3-5,10-12H2,1-2H3,(H,21,23)/t14-,15+,17+,18+,19+/m0/s1
InChIKeyWQYXCPUGQWEXMJ-ZPKKHLQPSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate?
The IUPAC name of [(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate (CID 156602499) is [(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)O[C@@H]2C[C@H]3C[C@@H]2[C@H]2CCCCN2[C@H]3C)cc1.
What is the InChIKey of [(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate?
The InChIKey is WQYXCPUGQWEXMJ-ZPKKHLQPSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-13-6-8-16(9-7-13)21-20(23)24-19-12-15-11-17(19)18-5-3-4-10-22(18)14(15)2/h6-9,14-15,17-19H,3-5,10-12H2,1-2H3,(H,21,23)/t14-,15+,17+,18+,19+/m0/s1.
What are the key properties of [(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate?
[(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate has a molecular weight of 328.46 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8S,9R,11R)-8-methyl-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 156602499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).