[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate

C23H28ClN2O2+ — CID 69313620

IUPAC[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OC2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C23H27ClN2O2/c1-15-7-10-22(21(11-15)16-5-4-6-17(24)12-16)25-23(27)28-20-13-18-8-9-19(14-20)26(18,2)3/h4-7,10-12,18-20H,8-9,13-14H2,1-3H3/p+1/t18-,19+,20?
InChIKeyKYSXAJRDCDVHNV-YOFSQIOKSA-O
MW399.94 g/mol
LogP5.63
Rot. Bonds3

About [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate (PubChem CID 69313620) has the molecular formula C23H28ClN2O2+ and a molecular weight of 399.94 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate.

Molecular Properties

Compound Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate
PubChem CID69313620
Molecular FormulaC23H28ClN2O2+
Molecular Weight399.94 g/mol
Exact Mass399.18
IUPAC Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OC2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C23H27ClN2O2/c1-15-7-10-22(21(11-15)16-5-4-6-17(24)12-16)25-23(27)28-20-13-18-8-9-19(14-20)26(18,2)3/h4-7,10-12,18-20H,8-9,13-14H2,1-3H3/p+1/t18-,19+,20?
InChIKeyKYSXAJRDCDVHNV-YOFSQIOKSA-O
XLogP5.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.94
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate
CID 11364053
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide
CID 11364052
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate
CID 69313475
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide
CID 11363720
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide
CID 69312195
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate
CID 69278285
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide
CID 11510412
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 69276024
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 11676473
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate
CID 69316322
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate
CID 69316039
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide
CID 69277298

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate?
The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate (CID 69313620) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate.
What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate?
The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate is Cc1ccc(NC(=O)OC2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c(-c2cccc(Cl)c2)c1.
What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate?
The InChIKey is KYSXAJRDCDVHNV-YOFSQIOKSA-O. The full InChI is InChI=1S/C23H27ClN2O2/c1-15-7-10-22(21(11-15)16-5-4-6-17(24)12-16)25-23(27)28-20-13-18-8-9-19(14-20)26(18,2)3/h4-7,10-12,18-20H,8-9,13-14H2,1-3H3/p+1/t18-,19+,20?.
What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate?
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate has a molecular weight of 399.94 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate is sourced from PubChem (CID 69313620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).