3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

C15H15NO9 — CID 10132735

IUPAC3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)C1OC2(c3ccc(O)cc3)CN(C(CO)C(=O)O)C(=O)C1O2
InChIInChI=1S/C15H15NO9/c17-5-9(13(20)21)16-6-15(7-1-3-8(18)4-2-7)24-10(12(16)19)11(25-15)14(22)23/h1-4,9-11,17-18H,5-6H2,(H,20,21)(H,22,23)
InChIKeyINTRXTCLQJZEJT-UHFFFAOYSA-N
MW353.28 g/mol
LogP-1.30
Rot. Bonds5

About 3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 10132735) has the molecular formula C15H15NO9 and a molecular weight of 353.28 g/mol. Its IUPAC name is 3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID10132735
Molecular FormulaC15H15NO9
Molecular Weight353.28 g/mol
Exact Mass353.07
IUPAC Name3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)C1OC2(c3ccc(O)cc3)CN(C(CO)C(=O)O)C(=O)C1O2
InChIInChI=1S/C15H15NO9/c17-5-9(13(20)21)16-6-15(7-1-3-8(18)4-2-7)24-10(12(16)19)11(25-15)14(22)23/h1-4,9-11,17-18H,5-6H2,(H,20,21)(H,22,23)
InChIKeyINTRXTCLQJZEJT-UHFFFAOYSA-N
XLogP-1.30
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of 3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 10132735) is 3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for 3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for 3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is O=C(O)C1OC2(c3ccc(O)cc3)CN(C(CO)C(=O)O)C(=O)C1O2.
What is the InChIKey of 3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is INTRXTCLQJZEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO9/c17-5-9(13(20)21)16-6-15(7-1-3-8(18)4-2-7)24-10(12(16)19)11(25-15)14(22)23/h1-4,9-11,17-18H,5-6H2,(H,20,21)(H,22,23).
What are the key properties of 3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 353.28 g/mol, XLogP of -1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxy-2-hydroxyethyl)-5-(4-hydroxyphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 10132735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).