sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C14H18NNaO5 — CID 102506447

IUPACsodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@@H]3CCCO3)[C@H](C)[C@H]12.[Na+]
InChIInChI=1S/C14H19NO5.Na/c1-6-9(8-4-3-5-20-8)12(14(18)19)15-11(6)10(7(2)16)13(15)17;/h6-8,10-11,16H,3-5H2,1-2H3,(H,18,19);/q;+1/p-1/t6-,7+,8-,10+,11+;/m0./s1
InChIKeyZIDYPEWNDLKNMY-PZGJUUGZSA-M
MW303.29 g/mol
LogP-3.97
Rot. Bonds3

About sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 102506447) has the molecular formula C14H18NNaO5 and a molecular weight of 303.29 g/mol. Its IUPAC name is sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID102506447
Molecular FormulaC14H18NNaO5
Molecular Weight303.29 g/mol
Exact Mass303.11
IUPAC Namesodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@@H]3CCCO3)[C@H](C)[C@H]12.[Na+]
InChIInChI=1S/C14H19NO5.Na/c1-6-9(8-4-3-5-20-8)12(14(18)19)15-11(6)10(7(2)16)13(15)17;/h6-8,10-11,16H,3-5H2,1-2H3,(H,18,19);/q;+1/p-1/t6-,7+,8-,10+,11+;/m0./s1
InChIKeyZIDYPEWNDLKNMY-PZGJUUGZSA-M
XLogP-3.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-3.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

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
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
CID 23674398
(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
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
potassium 1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 74993953
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(oxan-2-ylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844202
sodium (1S,5S,8aR,8bR)-1-[(1R)-1-hydroxyethyl]-5-(2-iodoethoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 23680269
sodium (1S,5S,8aS,8bR)-5-(2-chloroethylcarbamoylamino)-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67810394
sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-(1,3-thiazol-2-ylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 74968072
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
sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67833474

Frequently Asked Questions

What is the IUPAC name of sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 102506447) is sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@@H]3CCCO3)[C@H](C)[C@H]12.[Na+].
What is the InChIKey of sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZIDYPEWNDLKNMY-PZGJUUGZSA-M. The full InChI is InChI=1S/C14H19NO5.Na/c1-6-9(8-4-3-5-20-8)12(14(18)19)15-11(6)10(7(2)16)13(15)17;/h6-8,10-11,16H,3-5H2,1-2H3,(H,18,19);/q;+1/p-1/t6-,7+,8-,10+,11+;/m0./s1.
What are the key properties of sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 303.29 g/mol, XLogP of -3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 102506447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).