prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate

C23H29NO4Si — CID 57127928

IUPACprop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate
SMILESC=CCOC(=O)c1cccc2c1C1=CN3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]3[C@@H]1CC2
InChIInChI=1S/C23H29NO4Si/c1-6-12-27-23(26)17-9-7-8-15-10-11-16-18(20(15)17)13-24-21(16)19(22(24)25)14(2)28-29(3,4)5/h6-9,13-14,16,19,21H,1,10-12H2,2-5H3/t14-,16-,19-,21-/m1/s1
InChIKeyZZBSPNJSHSNXGK-WHIZCHOSSA-N
MW411.57 g/mol
LogP4.01
Rot. Bonds6

About prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate

prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate (PubChem CID 57127928) has the molecular formula C23H29NO4Si and a molecular weight of 411.57 g/mol. Its IUPAC name is prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate
PubChem CID57127928
Molecular FormulaC23H29NO4Si
Molecular Weight411.57 g/mol
Exact Mass411.19
IUPAC Nameprop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate
SMILESC=CCOC(=O)c1cccc2c1C1=CN3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]3[C@@H]1CC2
InChIInChI=1S/C23H29NO4Si/c1-6-12-27-23(26)17-9-7-8-15-10-11-16-18(20(15)17)13-24-21(16)19(22(24)25)14(2)28-29(3,4)5/h6-9,13-14,16,19,21H,1,10-12H2,2-5H3/t14-,16-,19-,21-/m1/s1
InChIKeyZZBSPNJSHSNXGK-WHIZCHOSSA-N
XLogP4.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate with MolForge

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Related Compounds

Dkpohlkxvwagea-xsektieysa-
CID 10863851
prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate
CID 15238334
prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate
CID 57247717
methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 57291041
methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 67789422
methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-oxaldehydoyloxy-4-oxoazetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 88424038
methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 139612989

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate?
The IUPAC name of prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate (CID 57127928) is prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate.
What is the SMILES notation for prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate?
The canonical SMILES for prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate is C=CCOC(=O)c1cccc2c1C1=CN3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]3[C@@H]1CC2.
What is the InChIKey of prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate?
The InChIKey is ZZBSPNJSHSNXGK-WHIZCHOSSA-N. The full InChI is InChI=1S/C23H29NO4Si/c1-6-12-27-23(26)17-9-7-8-15-10-11-16-18(20(15)17)13-24-21(16)19(22(24)25)14(2)28-29(3,4)5/h6-9,13-14,16,19,21H,1,10-12H2,2-5H3/t14-,16-,19-,21-/m1/s1.
What are the key properties of prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate?
prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-3-carboxylate is sourced from PubChem (CID 57127928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).