prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C30H47FN2O7SSi — CID 57112657

IUPACprop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-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](COCCF)N(C(=O)OCC=C)C2)[C@@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C30H47FN2O7SSi/c1-10-13-38-28(35)25-26(41-22-16-21(18-37-15-12-31)32(17-22)29(36)39-14-11-2)19(3)24-23(27(34)33(24)25)20(4)40-42(8,9)30(5,6)7/h10-11,19-24H,1-2,12-18H2,3-9H3/t19-,20+,21-,22-,23+,24+/m0/s1
InChIKeySPIIKHHKBQCYRJ-JGQJCFNXSA-N
MW626.86 g/mol
LogP5.30
Rot. Bonds14

About prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57112657) has the molecular formula C30H47FN2O7SSi and a molecular weight of 626.86 g/mol. Its IUPAC name is prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID57112657
Molecular FormulaC30H47FN2O7SSi
Molecular Weight626.86 g/mol
Exact Mass626.29
IUPAC Nameprop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-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](COCCF)N(C(=O)OCC=C)C2)[C@@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C30H47FN2O7SSi/c1-10-13-38-28(35)25-26(41-22-16-21(18-37-15-12-31)32(17-22)29(36)39-14-11-2)19(3)24-23(27(34)33(24)25)20(4)40-42(8,9)30(5,6)7/h10-11,19-24H,1-2,12-18H2,3-9H3/t19-,20+,21-,22-,23+,24+/m0/s1
InChIKeySPIIKHHKBQCYRJ-JGQJCFNXSA-N
XLogP5.30
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.86
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57112657) is prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-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](COCCF)N(C(=O)OCC=C)C2)[C@@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.
What is the InChIKey of prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SPIIKHHKBQCYRJ-JGQJCFNXSA-N. The full InChI is InChI=1S/C30H47FN2O7SSi/c1-10-13-38-28(35)25-26(41-22-16-21(18-37-15-12-31)32(17-22)29(36)39-14-11-2)19(3)24-23(27(34)33(24)25)20(4)40-42(8,9)30(5,6)7/h10-11,19-24H,1-2,12-18H2,3-9H3/t19-,20+,21-,22-,23+,24+/m0/s1.
What are the key properties of prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 626.86 g/mol, XLogP of 5.30, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(2-fluoroethoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57112657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).