1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid

C30H34N2O5 — CID 144971450

IUPAC1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid
SMILESC1CN2CCC1CC2.COC(=O)c1ccc(COc2cccc(CN(C(=O)O)c3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO5.C7H13N/c1-28-22(25)19-12-10-17(11-13-19)16-29-21-9-5-6-18(14-21)15-24(23(26)27)20-7-3-2-4-8-20;1-4-8-5-2-7(1)3-6-8/h2-14H,15-16H2,1H3,(H,26,27);7H,1-6H2
InChIKeyIYDSHLMQHUFYSL-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.84
Rot. Bonds7

About 1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid

1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid (PubChem CID 144971450) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid
PubChem CID144971450
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid
SMILESC1CN2CCC1CC2.COC(=O)c1ccc(COc2cccc(CN(C(=O)O)c3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO5.C7H13N/c1-28-22(25)19-12-10-17(11-13-19)16-29-21-9-5-6-18(14-21)15-24(23(26)27)20-7-3-2-4-8-20;1-4-8-5-2-7(1)3-6-8/h2-14H,15-16H2,1H3,(H,26,27);7H,1-6H2
InChIKeyIYDSHLMQHUFYSL-UHFFFAOYSA-N
XLogP5.84
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[3-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60883533
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate
CID 144638944
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
methyl 4-[(N-cyclohexylanilino)methyl]benzoate
CID 174449163
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
methyl 4-[[4-[[benzyl(phenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 5053665
N-benzyl-N-methyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076502
methyl 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoate
CID 22675546
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid
CID 141471802
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid (CID 144971450) is 1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid is C1CN2CCC1CC2.COC(=O)c1ccc(COc2cccc(CN(C(=O)O)c3ccccc3)c2)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid?
The InChIKey is IYDSHLMQHUFYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5.C7H13N/c1-28-22(25)19-12-10-17(11-13-19)16-29-21-9-5-6-18(14-21)15-24(23(26)27)20-7-3-2-4-8-20;1-4-8-5-2-7(1)3-6-8/h2-14H,15-16H2,1H3,(H,26,27);7H,1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid?
1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid has a molecular weight of 502.61 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid is sourced from PubChem (CID 144971450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).