prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H31FN2O6S — CID 57264578

IUPACprop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(S[C@H]2C[C@@H](C=CCF)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C24H31FN2O6S/c1-5-10-32-23(30)20-21(14(3)19-18(15(4)28)22(29)27(19)20)34-17-12-16(8-7-9-25)26(13-17)24(31)33-11-6-2/h5-8,14-19,28H,1-2,9-13H2,3-4H3/t14-,15-,16-,17+,18-,19-/m1/s1
InChIKeyHKIMWBNYFLIDIQ-WVXCVLBUSA-N
MW494.59 g/mol
LogP2.81
Rot. Bonds10

About prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57264578) has the molecular formula C24H31FN2O6S and a molecular weight of 494.59 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID57264578
Molecular FormulaC24H31FN2O6S
Molecular Weight494.59 g/mol
Exact Mass494.19
IUPAC Nameprop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(S[C@H]2C[C@@H](C=CCF)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C24H31FN2O6S/c1-5-10-32-23(30)20-21(14(3)19-18(15(4)28)22(29)27(19)20)34-17-12-16(8-7-9-25)26(13-17)24(31)33-11-6-2/h5-8,14-19,28H,1-2,9-13H2,3-4H3/t14-,15-,16-,17+,18-,19-/m1/s1
InChIKeyHKIMWBNYFLIDIQ-WVXCVLBUSA-N
XLogP2.81
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-isopropoxy-2-oxo-ethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 122174217
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxy-ethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 122174203
sodium (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44307674
sodium (5R,6S)-6-[(1R)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44307688
FR-27743
CID 86744488
sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 122174218
sodium (4R,5S,6S)-3-[(2R,3R)-2-[(dimethylamino)methyl]oxolan-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44335121
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-[(trimethylazaniumyl)methyl]oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 53317777
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10661872
(4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10669537
(4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10669538
prop-2-enyl (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15117396

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57264578) is prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(S[C@H]2C[C@@H](C=CCF)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is HKIMWBNYFLIDIQ-WVXCVLBUSA-N. The full InChI is InChI=1S/C24H31FN2O6S/c1-5-10-32-23(30)20-21(14(3)19-18(15(4)28)22(29)27(19)20)34-17-12-16(8-7-9-25)26(13-17)24(31)33-11-6-2/h5-8,14-19,28H,1-2,9-13H2,3-4H3/t14-,15-,16-,17+,18-,19-/m1/s1.
What are the key properties of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-(3-fluoroprop-1-enyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57264578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).