(5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H17NO5 — CID 22848334

IUPAC(5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCO/C=C/C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C13H17NO5/c1-3-19-5-4-8-6-9-10(7(2)15)12(16)14(9)11(8)13(17)18/h4-5,7,9-10,15H,3,6H2,1-2H3,(H,17,18)/b5-4+/t7-,9-,10-/m1/s1
InChIKeyRMBMCOVMQSVUBU-WEOFGHJXSA-N
MW267.28 g/mol
LogP0.49
Rot. Bonds5

About (5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22848334) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22848334
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCO/C=C/C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C13H17NO5/c1-3-19-5-4-8-6-9-10(7(2)15)12(16)14(9)11(8)13(17)18/h4-5,7,9-10,15H,3,6H2,1-2H3,(H,17,18)/b5-4+/t7-,9-,10-/m1/s1
InChIKeyRMBMCOVMQSVUBU-WEOFGHJXSA-N
XLogP0.49
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22848336
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163056121
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(hydroxymethyl)pyrrolidin-2-yl]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18639163
(5R,6S)-3-[3-(aminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10516939
3-(1-aminooxypropan-2-ylsulfanylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506803
3-(2-aminooxyethylsulfonylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506661

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22848334) is (5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCO/C=C/C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.
What is the InChIKey of (5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RMBMCOVMQSVUBU-WEOFGHJXSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-19-5-4-8-6-9-10(7(2)15)12(16)14(9)11(8)13(17)18/h4-5,7,9-10,15H,3,6H2,1-2H3,(H,17,18)/b5-4+/t7-,9-,10-/m1/s1.
What are the key properties of (5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22848334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).