[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate

C25H31N3O3 — CID 58742395

IUPAC[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C25H31N3O3/c1-17(2)26-25(30)31-16-18-3-5-19(6-4-18)20-7-9-22(10-8-20)27-24(29)23-15-28-13-11-21(23)12-14-28/h3-10,17,21,23H,11-16H2,1-2H3,(H,26,30)(H,27,29)/t23-/m0/s1
InChIKeyVZKHKTIQFISGGA-QHCPKHFHSA-N
MW421.54 g/mol
LogP4.27
Rot. Bonds6

About [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate

[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate (PubChem CID 58742395) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate
PubChem CID58742395
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C25H31N3O3/c1-17(2)26-25(30)31-16-18-3-5-19(6-4-18)20-7-9-22(10-8-20)27-24(29)23-15-28-13-11-21(23)12-14-28/h3-10,17,21,23H,11-16H2,1-2H3,(H,26,30)(H,27,29)/t23-/m0/s1
InChIKeyVZKHKTIQFISGGA-QHCPKHFHSA-N
XLogP4.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate with MolForge

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Related Compounds

[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid
CID 69338795
(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11485757
[4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate
CID 69338916
(3R)-N-[4-(4-formamidophenyl)phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 142994358
(3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
CID 11375684
[4-[(1-methylpyrrolidine-2-carbonyl)amino]phenyl]methyl 2-methylpropanoate
CID 171546002
(3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11317947
benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 42927187
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 67605836
furan-3-ylmethyl N-propan-2-ylcarbamate
CID 58805073
N-pyridin-3-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10263302
(1R,6R)-N-[4-[4-[[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]phenyl]phenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 6968106

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate (CID 58742395) is [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OCc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1.
What is the InChIKey of [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate?
The InChIKey is VZKHKTIQFISGGA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17(2)26-25(30)31-16-18-3-5-19(6-4-18)20-7-9-22(10-8-20)27-24(29)23-15-28-13-11-21(23)12-14-28/h3-10,17,21,23H,11-16H2,1-2H3,(H,26,30)(H,27,29)/t23-/m0/s1.
What are the key properties of [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate?
[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate has a molecular weight of 421.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 58742395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).