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

C13H18N2O4S — CID 22838032

IUPAC(5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(C3CCNCC3)S[C@@H]12
InChIInChI=1S/C13H18N2O4S/c1-6(16)8-11(17)15-9(13(18)19)10(20-12(8)15)7-2-4-14-5-3-7/h6-8,12,14,16H,2-5H2,1H3,(H,18,19)/t6?,8?,12-/m0/s1
InChIKeyBVOSVCWXASWGGO-FCBFWRNLSA-N
MW298.36 g/mol
LogP0.19
Rot. Bonds3

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

(5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22838032) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22838032
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(C3CCNCC3)S[C@@H]12
InChIInChI=1S/C13H18N2O4S/c1-6(16)8-11(17)15-9(13(18)19)10(20-12(8)15)7-2-4-14-5-3-7/h6-8,12,14,16H,2-5H2,1H3,(H,18,19)/t6?,8?,12-/m0/s1
InChIKeyBVOSVCWXASWGGO-FCBFWRNLSA-N
XLogP0.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683943
(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
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
(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-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5R,6S)-3-(1,1-dioxothian-4-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70450846
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(triazol-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70457879
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
(5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14456987
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787715

Frequently Asked Questions

What is the IUPAC name of (5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (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) is (5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(C3CCNCC3)S[C@@H]12.
What is the InChIKey of (5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BVOSVCWXASWGGO-FCBFWRNLSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-6(16)8-11(17)15-9(13(18)19)10(20-12(8)15)7-2-4-14-5-3-7/h6-8,12,14,16H,2-5H2,1H3,(H,18,19)/t6?,8?,12-/m0/s1.
What are the key properties of (5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22838032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).