[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate

C27H28N2O2 — CID 69311024

IUPAC[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1-c1ccc(-c2ccccc2)cc1)OCC1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C27H28N2O2/c30-27(31-18-19-16-23-14-15-24(17-19)28-23)29-26-9-5-4-8-25(26)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-13,19,23-24,28H,14-18H2,(H,29,30)/t19?,23-,24+
InChIKeyJOOUBLBEKRSYMS-LLTGHQJGSA-N
MW412.53 g/mol
LogP6.10
Rot. Bonds5

About [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate

[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate (PubChem CID 69311024) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate.

Molecular Properties

Compound Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate
PubChem CID69311024
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1-c1ccc(-c2ccccc2)cc1)OCC1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C27H28N2O2/c30-27(31-18-19-16-23-14-15-24(17-19)28-23)29-26-9-5-4-8-25(26)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-13,19,23-24,28H,14-18H2,(H,29,30)/t19?,23-,24+
InChIKeyJOOUBLBEKRSYMS-LLTGHQJGSA-N
XLogP6.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-azabicyclo[3.2.1]octan-3-ylmethyl N-(3-fluoro-2-phenylphenyl)carbamate
CID 11394093
8-azabicyclo[3.2.1]octan-3-ylmethyl N-[2-(2-methoxyphenyl)phenyl]carbamate
CID 90693327
8-azabicyclo[3.2.1]octan-3-ylmethyl N-[2-[3-(trifluoromethoxy)phenyl]phenyl]carbamate
CID 90851842
8-azabicyclo[3.2.1]octan-3-ylmethyl N-[2-methyl-6-(4-methylphenyl)phenyl]carbamate
CID 91189456
8-azabicyclo[3.2.1]octan-3-ylmethyl N-[2-(2-fluorophenyl)-5-methylphenyl]carbamate
CID 11260212
pyrrolidin-2-ylmethyl N-(2-phenylphenyl)carbamate
CID 163634504
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate
CID 121411230
8-azabicyclo[3.2.1]octan-3-ylmethyl N-(2-methyl-6-thiophen-3-ylphenyl)carbamate
CID 11573985
3-azabicyclo[3.1.0]hexan-6-ylmethyl N-(2-phenylphenyl)carbamate;2,3-dihydroxybutanedioic acid
CID 15983390
9H-fluoren-9-ylmethyl N-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]carbamate
CID 171951138
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride
CID 119813729

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate?
The IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate (CID 69311024) is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate.
What is the SMILES notation for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate?
The canonical SMILES for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate is O=C(Nc1ccccc1-c1ccc(-c2ccccc2)cc1)OCC1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate?
The InChIKey is JOOUBLBEKRSYMS-LLTGHQJGSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-27(31-18-19-16-23-14-15-24(17-19)28-23)29-26-9-5-4-8-25(26)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-13,19,23-24,28H,14-18H2,(H,29,30)/t19?,23-,24+.
What are the key properties of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate?
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate has a molecular weight of 412.53 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate is sourced from PubChem (CID 69311024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).