1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H24N2O7S — CID 90074355

IUPAC1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12.O=C(O)C1=CCC2CCN12
InChIInChI=1S/C12H15NO5S.C7H9NO2/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;9-7(10)6-2-1-5-3-4-8(5)6/h5-7,11,14H,2-4H2,1H3,(H,16,17);2,5H,1,3-4H2,(H,9,10)/t5-,6-,7+,11-;/m1./s1
InChIKeyNSXAHAQEHSSYAH-VUKDEKJYSA-N
MW424.48 g/mol
LogP0.81
Rot. Bonds4

About 1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 90074355) has the molecular formula C19H24N2O7S and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID90074355
Molecular FormulaC19H24N2O7S
Molecular Weight424.48 g/mol
Exact Mass424.13
IUPAC Name1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12.O=C(O)C1=CCC2CCN12
InChIInChI=1S/C12H15NO5S.C7H9NO2/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;9-7(10)6-2-1-5-3-4-8(5)6/h5-7,11,14H,2-4H2,1H3,(H,16,17);2,5H,1,3-4H2,(H,9,10)/t5-,6-,7+,11-;/m1./s1
InChIKeyNSXAHAQEHSSYAH-VUKDEKJYSA-N
XLogP0.81
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 16760204
potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23662432
(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid
CID 175673898
chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15408005
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 122172901
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 163321671
sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate
CID 171381745
(5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22838032
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22838027
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14722173
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139688140

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 90074355) is 1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12.O=C(O)C1=CCC2CCN12.
What is the InChIKey of 1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NSXAHAQEHSSYAH-VUKDEKJYSA-N. The full InChI is InChI=1S/C12H15NO5S.C7H9NO2/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;9-7(10)6-2-1-5-3-4-8(5)6/h5-7,11,14H,2-4H2,1H3,(H,16,17);2,5H,1,3-4H2,(H,9,10)/t5-,6-,7+,11-;/m1./s1.
What are the key properties of 1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 90074355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).