(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C8H9NO5 — CID 25201844

IUPAC(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(=CCO)O[C@@H]2CC(=O)N12
InChIInChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/t6-,7+/m1/s1
InChIKeyHZZVJAQRINQKSD-RQJHMYQMSA-N
MW199.16 g/mol
LogP-1.10
Rot. Bonds2

About (2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 25201844) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is (2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID25201844
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(=CCO)O[C@@H]2CC(=O)N12
InChIInChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/t6-,7+/m1/s1
InChIKeyHZZVJAQRINQKSD-RQJHMYQMSA-N
XLogP-1.10
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

azane;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24721216
(2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 5460408
potassium (5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 129317596
7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57059439
3-[2-[(2-aminoacetyl)amino]ethylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 162890309
(2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67610864
(2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
CID 174943427
sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23697799
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
5-[(5R)-2-carboxyoxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pentanoic acid
CID 67036142
(2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70483968
7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 54545167

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 25201844) is (2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(O)[C@@H]1C(=CCO)O[C@@H]2CC(=O)N12.
What is the InChIKey of (2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is HZZVJAQRINQKSD-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of (2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 199.16 g/mol, XLogP of -1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 25201844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).