5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H18N2O4S2 — CID 175967660

IUPAC5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](O)C12CC(=O)N1C(C(=O)O)=C(SC1CCNCC1)S2
InChIInChI=1S/C13H18N2O4S2/c1-7(16)13-6-9(17)15(13)10(11(18)19)12(21-13)20-8-2-4-14-5-3-8/h7-8,14,16H,2-6H2,1H3,(H,18,19)/t7-,13?/m0/s1
InChIKeyGBWMQHJIHYGCRZ-OGUFLRPBSA-N
MW330.43 g/mol
LogP0.78
Rot. Bonds4

About 5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 175967660) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID175967660
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](O)C12CC(=O)N1C(C(=O)O)=C(SC1CCNCC1)S2
InChIInChI=1S/C13H18N2O4S2/c1-7(16)13-6-9(17)15(13)10(11(18)19)12(21-13)20-8-2-4-14-5-3-8/h7-8,14,16H,2-6H2,1H3,(H,18,19)/t7-,13?/m0/s1
InChIKeyGBWMQHJIHYGCRZ-OGUFLRPBSA-N
XLogP0.78
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 175967660) is 5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H](O)C12CC(=O)N1C(C(=O)O)=C(SC1CCNCC1)S2.
What is the InChIKey of 5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GBWMQHJIHYGCRZ-OGUFLRPBSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-7(16)13-6-9(17)15(13)10(11(18)19)12(21-13)20-8-2-4-14-5-3-8/h7-8,14,16H,2-6H2,1H3,(H,18,19)/t7-,13?/m0/s1.
What are the key properties of 5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 175967660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).