3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

C19H16ClNO5 — CID 10292756

IUPAC3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)C1OC2(c3ccccc3)CN(Cc3ccccc3Cl)C(=O)C1O2
InChIInChI=1S/C19H16ClNO5/c20-14-9-5-4-6-12(14)10-21-11-19(13-7-2-1-3-8-13)25-15(17(21)22)16(26-19)18(23)24/h1-9,15-16H,10-11H2,(H,23,24)
InChIKeyOCXUFHIILWSQDU-UHFFFAOYSA-N
MW373.79 g/mol
LogP2.40
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 10292756) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID10292756
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Name3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)C1OC2(c3ccccc3)CN(Cc3ccccc3Cl)C(=O)C1O2
InChIInChI=1S/C19H16ClNO5/c20-14-9-5-4-6-12(14)10-21-11-19(13-7-2-1-3-8-13)25-15(17(21)22)16(26-19)18(23)24/h1-9,15-16H,10-11H2,(H,23,24)
InChIKeyOCXUFHIILWSQDU-UHFFFAOYSA-N
XLogP2.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 10292756) is 3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is O=C(O)C1OC2(c3ccccc3)CN(Cc3ccccc3Cl)C(=O)C1O2.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is OCXUFHIILWSQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c20-14-9-5-4-6-12(14)10-21-11-19(13-7-2-1-3-8-13)25-15(17(21)22)16(26-19)18(23)24/h1-9,15-16H,10-11H2,(H,23,24).
What are the key properties of 3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 373.79 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 10292756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).