[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate

C21H27N2O2S+ — CID 69278285

IUPAC[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate
SMILESCc1ccc(-c2ccsc2)c(NC(=O)OC2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c1
InChIInChI=1S/C21H26N2O2S/c1-14-4-7-19(15-8-9-26-13-15)20(10-14)22-21(24)25-18-11-16-5-6-17(12-18)23(16,2)3/h4,7-10,13,16-18H,5-6,11-12H2,1-3H3/p+1/t16-,17+,18?
InChIKeyKPIMXPQEGXCERH-JWTNVVGKSA-O
MW371.53 g/mol
LogP5.04
Rot. Bonds3

About [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate

[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate (PubChem CID 69278285) has the molecular formula C21H27N2O2S+ and a molecular weight of 371.53 g/mol. Its IUPAC name is [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate.

Molecular Properties

Compound Name[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate
PubChem CID69278285
Molecular FormulaC21H27N2O2S+
Molecular Weight371.53 g/mol
Exact Mass371.18
IUPAC Name[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate
SMILESCc1ccc(-c2ccsc2)c(NC(=O)OC2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c1
InChIInChI=1S/C21H26N2O2S/c1-14-4-7-19(15-8-9-26-13-15)20(10-14)22-21(24)25-18-11-16-5-6-17(12-18)23(16,2)3/h4,7-10,13,16-18H,5-6,11-12H2,1-3H3/p+1/t16-,17+,18?
InChIKeyKPIMXPQEGXCERH-JWTNVVGKSA-O
XLogP5.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate?
The IUPAC name of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate (CID 69278285) is [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate.
What is the SMILES notation for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate?
The canonical SMILES for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate is Cc1ccc(-c2ccsc2)c(NC(=O)OC2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c1.
What is the InChIKey of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate?
The InChIKey is KPIMXPQEGXCERH-JWTNVVGKSA-O. The full InChI is InChI=1S/C21H26N2O2S/c1-14-4-7-19(15-8-9-26-13-15)20(10-14)22-21(24)25-18-11-16-5-6-17(12-18)23(16,2)3/h4,7-10,13,16-18H,5-6,11-12H2,1-3H3/p+1/t16-,17+,18?.
What are the key properties of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate?
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate has a molecular weight of 371.53 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate is sourced from PubChem (CID 69278285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).