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

C17H25FN2O5S — CID 86744488

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](COCCF)C3)[C@H](C)[C@H]12
InChIInChI=1S/C17H25FN2O5S/c1-8-13-12(9(2)21)16(22)20(13)14(17(23)24)15(8)26-11-5-10(19-6-11)7-25-4-3-18/h8-13,19,21H,3-7H2,1-2H3,(H,23,24)/t8-,9-,10+,11+,12-,13-/m1/s1
InChIKeyNLQWFXROOGWXSR-PQCBQTOFSA-N
MW388.46 g/mol
LogP0.59
Rot. Bonds8

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

(4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 86744488) has the molecular formula C17H25FN2O5S and a molecular weight of 388.46 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID86744488
Molecular FormulaC17H25FN2O5S
Molecular Weight388.46 g/mol
Exact Mass388.15
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](COCCF)C3)[C@H](C)[C@H]12
InChIInChI=1S/C17H25FN2O5S/c1-8-13-12(9(2)21)16(22)20(13)14(17(23)24)15(8)26-11-5-10(19-6-11)7-25-4-3-18/h8-13,19,21H,3-7H2,1-2H3,(H,23,24)/t8-,9-,10+,11+,12-,13-/m1/s1
InChIKeyNLQWFXROOGWXSR-PQCBQTOFSA-N
XLogP0.59
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 86744488) is (4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-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(S[C@@H]3CN[C@H](COCCF)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NLQWFXROOGWXSR-PQCBQTOFSA-N. The full InChI is InChI=1S/C17H25FN2O5S/c1-8-13-12(9(2)21)16(22)20(13)14(17(23)24)15(8)26-11-5-10(19-6-11)7-25-4-3-18/h8-13,19,21H,3-7H2,1-2H3,(H,23,24)/t8-,9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 86744488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).