3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H28FN3O6S — CID 53252666

IUPAC3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)NCc4ccc(OCF)cc4)C3)C(C)C12
InChIInChI=1S/C23H28FN3O6S/c1-11-18-17(12(2)28)22(30)27(18)19(23(31)32)20(11)34-15-7-16(25-9-15)21(29)26-8-13-3-5-14(6-4-13)33-10-24/h3-6,11-12,15-18,25,28H,7-10H2,1-2H3,(H,26,29)(H,31,32)
InChIKeyYSWVXPPXDXTLAX-UHFFFAOYSA-N
MW493.56 g/mol
LogP1.23
Rot. Bonds9

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

3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 53252666) has the molecular formula C23H28FN3O6S and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID53252666
Molecular FormulaC23H28FN3O6S
Molecular Weight493.56 g/mol
Exact Mass493.17
IUPAC Name3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)NCc4ccc(OCF)cc4)C3)C(C)C12
InChIInChI=1S/C23H28FN3O6S/c1-11-18-17(12(2)28)22(30)27(18)19(23(31)32)20(11)34-15-7-16(25-9-15)21(29)26-8-13-3-5-14(6-4-13)33-10-24/h3-6,11-12,15-18,25,28H,7-10H2,1-2H3,(H,26,29)(H,31,32)
InChIKeyYSWVXPPXDXTLAX-UHFFFAOYSA-N
XLogP1.23
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(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 3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 53252666) is 3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)NCc4ccc(OCF)cc4)C3)C(C)C12.
What is the InChIKey of 3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YSWVXPPXDXTLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O6S/c1-11-18-17(12(2)28)22(30)27(18)19(23(31)32)20(11)34-15-7-16(25-9-15)21(29)26-8-13-3-5-14(6-4-13)33-10-24/h3-6,11-12,15-18,25,28H,7-10H2,1-2H3,(H,26,29)(H,31,32).
What are the key properties of 3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 493.56 g/mol, XLogP of 1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 53252666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).