[4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate

C21H22N2O4 — CID 69338916

IUPAC[4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(-c2ccc(NC(=O)[C@@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C21H22N2O4/c24-20(19-13-23-11-9-16(19)10-12-23)22-17-5-1-14(2-6-17)15-3-7-18(8-4-15)27-21(25)26/h1-8,16,19H,9-13H2,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyIFTDZTUYKKTQIK-LJQANCHMSA-N
MW366.42 g/mol
LogP3.69
Rot. Bonds4

About [4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate

[4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate (PubChem CID 69338916) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate
PubChem CID69338916
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(-c2ccc(NC(=O)[C@@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C21H22N2O4/c24-20(19-13-23-11-9-16(19)10-12-23)22-17-5-1-14(2-6-17)15-3-7-18(8-4-15)27-21(25)26/h1-8,16,19H,9-13H2,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyIFTDZTUYKKTQIK-LJQANCHMSA-N
XLogP3.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11485757
(3R)-N-[4-(4-formamidophenyl)phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 142994358
[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid
CID 69338795
N-(4-thiophen-2-ylphenyl)-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
CID 10236954
[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate
CID 58742395
(3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
CID 11375684
(3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11317947
N-[4-[4-[(3-fluorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
CID 72958863
N-pyridin-3-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10263302
N-(5-phenylfuran-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10017469
1-azabicyclo[2.2.2]octane-3-carbohydrazide
CID 573413
[4-(cyclopropanecarbonylamino)phenyl] cyclopropanecarboxylate
CID 11601220

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate (CID 69338916) is [4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate is O=C(O)Oc1ccc(-c2ccc(NC(=O)[C@@H]3CN4CCC3CC4)cc2)cc1.
What is the InChIKey of [4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate?
The InChIKey is IFTDZTUYKKTQIK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-20(19-13-23-11-9-16(19)10-12-23)22-17-5-1-14(2-6-17)15-3-7-18(8-4-15)27-21(25)26/h1-8,16,19H,9-13H2,(H,22,24)(H,25,26)/t19-/m1/s1.
What are the key properties of [4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate?
[4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate has a molecular weight of 366.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 69338916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).