sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H10NNaO5 — CID 23708489

IUPACsodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C([O-])C1C(CCO)OC2CC(=O)N21.[Na+]
InChIInChI=1S/C8H11NO5.Na/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h4,6-7,10H,1-3H2,(H,12,13);/q;+1/p-1
InChIKeyPQUVYNNZBUPCTJ-UHFFFAOYSA-M
MW223.16 g/mol
LogP-5.55
Rot. Bonds3

About sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23708489) has the molecular formula C8H10NNaO5 and a molecular weight of 223.16 g/mol. Its IUPAC name is sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23708489
Molecular FormulaC8H10NNaO5
Molecular Weight223.16 g/mol
Exact Mass223.05
IUPAC Namesodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C([O-])C1C(CCO)OC2CC(=O)N21.[Na+]
InChIInChI=1S/C8H11NO5.Na/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h4,6-7,10H,1-3H2,(H,12,13);/q;+1/p-1
InChIKeyPQUVYNNZBUPCTJ-UHFFFAOYSA-M
XLogP-5.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 5-5.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22748563
(2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 101002434
potassium (5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 129317596
7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 54545167
sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23699398
sodium (2R,5R)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23693817
(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 25201844
sodium 3-(3-hydroxyiminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173431834
azane;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24721216
(3S)-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 7045753
(4S,5S)-5-(2-hydroxyethyl)-4-methyloxolan-2-one
CID 131131118
(2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67610864

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23708489) is sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C([O-])C1C(CCO)OC2CC(=O)N21.[Na+].
What is the InChIKey of sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is PQUVYNNZBUPCTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO5.Na/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h4,6-7,10H,1-3H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 223.16 g/mol, XLogP of -5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23708489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).