2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C29H32ClF2N3O8 — CID 176600503

IUPAC2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCOCCOC(=O)N1CC2CCC(C(=O)NOC3CCCCO3)(C1)N2C(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C29H32ClF2N3O8/c1-39-12-13-41-28(38)34-16-20-9-10-29(17-34,27(37)33-43-24-4-2-3-11-40-24)35(20)26(36)18-14-22(31)25(23(32)15-18)42-21-7-5-19(30)6-8-21/h5-8,14-15,20,24H,2-4,9-13,16-17H2,1H3,(H,33,37)
InChIKeyQGXSVASUVPADAY-UHFFFAOYSA-N
MW624.04 g/mol
LogP4.43
Rot. Bonds9

About 2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 176600503) has the molecular formula C29H32ClF2N3O8 and a molecular weight of 624.04 g/mol. Its IUPAC name is 2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID176600503
Molecular FormulaC29H32ClF2N3O8
Molecular Weight624.04 g/mol
Exact Mass623.18
IUPAC Name2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCOCCOC(=O)N1CC2CCC(C(=O)NOC3CCCCO3)(C1)N2C(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C29H32ClF2N3O8/c1-39-12-13-41-28(38)34-16-20-9-10-29(17-34,27(37)33-43-24-4-2-3-11-40-24)35(20)26(36)18-14-22(31)25(23(32)15-18)42-21-7-5-19(30)6-8-21/h5-8,14-15,20,24H,2-4,9-13,16-17H2,1H3,(H,33,37)
InChIKeyQGXSVASUVPADAY-UHFFFAOYSA-N
XLogP4.43
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.04
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of 2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 176600503) is 2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is COCCOC(=O)N1CC2CCC(C(=O)NOC3CCCCO3)(C1)N2C(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is QGXSVASUVPADAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N3O8/c1-39-12-13-41-28(38)34-16-20-9-10-29(17-34,27(37)33-43-24-4-2-3-11-40-24)35(20)26(36)18-14-22(31)25(23(32)15-18)42-21-7-5-19(30)6-8-21/h5-8,14-15,20,24H,2-4,9-13,16-17H2,1H3,(H,33,37).
What are the key properties of 2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 624.04 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 8-[4-(4-chlorophenoxy)-3,5-difluorobenzoyl]-1-(oxan-2-yloxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 176600503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).