(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H20N2O5S — CID 20639564

IUPAC(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SC3CC(=O)N(C)C3)C(C)[C@@H]12
InChIInChI=1S/C15H20N2O5S/c1-6-11-10(7(2)18)14(20)17(11)12(15(21)22)13(6)23-8-4-9(19)16(3)5-8/h6-8,10-11,18H,4-5H2,1-3H3,(H,21,22)/t6?,7?,8?,10?,11-/m0/s1
InChIKeyBODJIWYZWPNTBU-GIROJAGPSA-N
MW340.40 g/mol
LogP0.10
Rot. Bonds4

About (5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20639564) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is (5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20639564
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SC3CC(=O)N(C)C3)C(C)[C@@H]12
InChIInChI=1S/C15H20N2O5S/c1-6-11-10(7(2)18)14(20)17(11)12(15(21)22)13(6)23-8-4-9(19)16(3)5-8/h6-8,10-11,18H,4-5H2,1-3H3,(H,21,22)/t6?,7?,8?,10?,11-/m0/s1
InChIKeyBODJIWYZWPNTBU-GIROJAGPSA-N
XLogP0.10
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6S)-3-(1-acetylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 24783784
(4R,5S,6S)-3-(3-aminocyclobutyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261328
CID 20690372
CID 20690372
(4R,5S,6S)-3-(1-cyclopentylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261039
3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 25210817
(4R,5S,6S)-3-(1-cyclohexylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261106
(4R,5S,6S)-3-[(3R)-1-butylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 160708063
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-1-ium-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10090170
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842584
(4R,5S,6S)-3-[(3R)-1-hexylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 159198267
3-(5-acetylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21037580
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2-oxo-1,3-thiazinan-5-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57240021

Frequently Asked Questions

What is the IUPAC name of (5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20639564) is (5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CC(=O)N(C)C3)C(C)[C@@H]12.
What is the InChIKey of (5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BODJIWYZWPNTBU-GIROJAGPSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-6-11-10(7(2)18)14(20)17(11)12(15(21)22)13(6)23-8-4-9(19)16(3)5-8/h6-8,10-11,18H,4-5H2,1-3H3,(H,21,22)/t6?,7?,8?,10?,11-/m0/s1.
What are the key properties of (5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20639564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).