prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H40N2O6Si — CID 15117351

IUPACprop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(C2=CCN(C(=O)OCC=C)CC2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C27H40N2O6Si/c1-9-15-33-25(31)23-20(19-11-13-28(14-12-19)26(32)34-16-10-2)17-21-22(24(30)29(21)23)18(3)35-36(7,8)27(4,5)6/h9-11,18,21-22H,1-2,12-17H2,3-8H3/t18-,21-,22-/m1/s1
InChIKeyCPUXTXBULJBUER-STZQEDGTSA-N
MW516.71 g/mol
LogP4.57
Rot. Bonds9

About prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15117351) has the molecular formula C27H40N2O6Si and a molecular weight of 516.71 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID15117351
Molecular FormulaC27H40N2O6Si
Molecular Weight516.71 g/mol
Exact Mass516.27
IUPAC Nameprop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(C2=CCN(C(=O)OCC=C)CC2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C27H40N2O6Si/c1-9-15-33-25(31)23-20(19-11-13-28(14-12-19)26(32)34-16-10-2)17-21-22(24(30)29(21)23)18(3)35-36(7,8)27(4,5)6/h9-11,18,21-22H,1-2,12-17H2,3-8H3/t18-,21-,22-/m1/s1
InChIKeyCPUXTXBULJBUER-STZQEDGTSA-N
XLogP4.57
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15117351) is prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(C2=CCN(C(=O)OCC=C)CC2)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 (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is CPUXTXBULJBUER-STZQEDGTSA-N. The full InChI is InChI=1S/C27H40N2O6Si/c1-9-15-33-25(31)23-20(19-11-13-28(14-12-19)26(32)34-16-10-2)17-21-22(24(30)29(21)23)18(3)35-36(7,8)27(4,5)6/h9-11,18,21-22H,1-2,12-17H2,3-8H3/t18-,21-,22-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 516.71 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15117351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).