(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

C12H16N2O4S2 — CID 67683943

IUPAC(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
SMILESC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SC3CCNC3)S[C@H]12
InChIInChI=1S/C12H16N2O4S2/c1-5(15)7-9(16)14-8(11(17)18)12(20-10(7)14)19-6-2-3-13-4-6/h5-7,10,13,15H,2-4H2,1H3,(H,17,18)/t5-,6?,7+,10+/m0/s1
InChIKeyMOJIVCRQHQTAOW-STWCGTMZSA-N
MW316.40 g/mol
LogP0.25
Rot. Bonds4

About (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

(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 (PubChem CID 67683943) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67683943
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name(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
SMILESC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SC3CCNC3)S[C@H]12
InChIInChI=1S/C12H16N2O4S2/c1-5(15)7-9(16)14-8(11(17)18)12(20-10(7)14)19-6-2-3-13-4-6/h5-7,10,13,15H,2-4H2,1H3,(H,17,18)/t5-,6?,7+,10+/m0/s1
InChIKeyMOJIVCRQHQTAOW-STWCGTMZSA-N
XLogP0.25
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787469
(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 59980401
(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,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
(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
6-(1-hydroxyethyl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13231314
(5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452665
(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787715
(5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70535831
(5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88699529

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SC3CCNC3)S[C@H]12.
What is the InChIKey of (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?
The InChIKey is MOJIVCRQHQTAOW-STWCGTMZSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-5(15)7-9(16)14-8(11(17)18)12(20-10(7)14)19-6-2-3-13-4-6/h5-7,10,13,15H,2-4H2,1H3,(H,17,18)/t5-,6?,7+,10+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.40 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67683943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).