1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate

C21H24N2O2 — CID 59291298

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate
SMILESCc1ccc(NC(=O)OC2CN3CCC2CC3)c(-c2ccccc2)c1
InChIInChI=1S/C21H24N2O2/c1-15-7-8-19(18(13-15)16-5-3-2-4-6-16)22-21(24)25-20-14-23-11-9-17(20)10-12-23/h2-8,13,17,20H,9-12,14H2,1H3,(H,22,24)
InChIKeyKUZNZYXSGPWKQQ-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.30
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate

1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate (PubChem CID 59291298) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate
PubChem CID59291298
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate
SMILESCc1ccc(NC(=O)OC2CN3CCC2CC3)c(-c2ccccc2)c1
InChIInChI=1S/C21H24N2O2/c1-15-7-8-19(18(13-15)16-5-3-2-4-6-16)22-21(24)25-20-14-23-11-9-17(20)10-12-23/h2-8,13,17,20H,9-12,14H2,1H3,(H,22,24)
InChIKeyKUZNZYXSGPWKQQ-UHFFFAOYSA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927846
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927848
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 138711343
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-(3-methylphenyl)-phenylmethyl]carbamate
CID 90213811
1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate
CID 142602428
1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride
CID 22375671
1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 59291268
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate
CID 59291273
1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate
CID 3073712
1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate
CID 69276269
3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate
CID 131744510

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate (CID 59291298) is 1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate is Cc1ccc(NC(=O)OC2CN3CCC2CC3)c(-c2ccccc2)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate?
The InChIKey is KUZNZYXSGPWKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15-7-8-19(18(13-15)16-5-3-2-4-6-16)22-21(24)25-20-14-23-11-9-17(20)10-12-23/h2-8,13,17,20H,9-12,14H2,1H3,(H,22,24).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate has a molecular weight of 336.44 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate is sourced from PubChem (CID 59291298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).