[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid

C30H40N2O4 — CID 89406680

IUPAC[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid
SMILESO=CCCCCCCCCOc1cccc(C(NC(=O)O)(c2ccccc2)[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C30H40N2O4/c33-20-9-4-2-1-3-5-10-21-36-27-15-11-14-26(22-27)30(31-29(34)35,25-12-7-6-8-13-25)28-23-32-18-16-24(28)17-19-32/h6-8,11-15,20,22,24,28,31H,1-5,9-10,16-19,21,23H2,(H,34,35)/t28-,30?/m0/s1
InChIKeyOPEYHUFZUBYTKP-MBCWZBCWSA-N
MW492.66 g/mol
LogP5.85
Rot. Bonds14

About [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid

[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid (PubChem CID 89406680) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

Compound Name[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid
PubChem CID89406680
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid
SMILESO=CCCCCCCCCOc1cccc(C(NC(=O)O)(c2ccccc2)[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C30H40N2O4/c33-20-9-4-2-1-3-5-10-21-36-27-15-11-14-26(22-27)30(31-29(34)35,25-12-7-6-8-13-25)28-23-32-18-16-24(28)17-19-32/h6-8,11-15,20,22,24,28,31H,1-5,9-10,16-19,21,23H2,(H,34,35)/t28-,30?/m0/s1
InChIKeyOPEYHUFZUBYTKP-MBCWZBCWSA-N
XLogP5.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid?
The IUPAC name of [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid (CID 89406680) is [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid.
What is the SMILES notation for [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid?
The canonical SMILES for [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid is O=CCCCCCCCCOc1cccc(C(NC(=O)O)(c2ccccc2)[C@H]2CN3CCC2CC3)c1.
What is the InChIKey of [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid?
The InChIKey is OPEYHUFZUBYTKP-MBCWZBCWSA-N. The full InChI is InChI=1S/C30H40N2O4/c33-20-9-4-2-1-3-5-10-21-36-27-15-11-14-26(22-27)30(31-29(34)35,25-12-7-6-8-13-25)28-23-32-18-16-24(28)17-19-32/h6-8,11-15,20,22,24,28,31H,1-5,9-10,16-19,21,23H2,(H,34,35)/t28-,30?/m0/s1.
What are the key properties of [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid?
[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid has a molecular weight of 492.66 g/mol, XLogP of 5.85, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 89406680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).