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

C23H29NO4Si — CID 15238334

IUPACprop-2-enyl (10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate
SMILESC=CCOC(=O)C1=C2c3ccccc3CC[C@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C23H29NO4Si/c1-6-13-27-23(26)21-19-16-10-8-7-9-15(16)11-12-17(19)20-18(22(25)24(20)21)14(2)28-29(3,4)5/h6-10,14,17-18,20H,1,11-13H2,2-5H3/t14-,17-,18-,20-/m1/s1
InChIKeyKRGLLZQENDSDOR-VXXKDZQQSA-N
MW411.57 g/mol
LogP3.77
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),2,4,6-tetraene-15-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),2,4,6-tetraene-15-carboxylate (PubChem CID 15238334) 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),2,4,6-tetraene-15-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),2,4,6-tetraene-15-carboxylate
PubChem CID15238334
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),2,4,6-tetraene-15-carboxylate
SMILESC=CCOC(=O)C1=C2c3ccccc3CC[C@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C23H29NO4Si/c1-6-13-27-23(26)21-19-16-10-8-7-9-15(16)11-12-17(19)20-18(22(25)24(20)21)14(2)28-29(3,4)5/h6-10,14,17-18,20H,1,11-13H2,2-5H3/t14-,17-,18-,20-/m1/s1
InChIKeyKRGLLZQENDSDOR-VXXKDZQQSA-N
XLogP3.77
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 ≤ 53.77
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'}

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Related Compounds

6-(1-Hydroxyethyl)-3-naphthalen-2-yl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44329658
Dkpohlkxvwagea-xsektieysa-
CID 10863851
prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-4-[4-(hydroxymethyl)phenyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate
CID 9803567
prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14996516
prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15159142
prop-2-enyl (5R,6S)-3-[4-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166588
prop-2-enyl (5R,6S)-3-[5-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166589
prop-2-enyl (5R,6S)-3-(6-formylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166602
prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166603
prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate
CID 15223059
prop-2-enyl 2-oxo-2-[(3S,4R)-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetate
CID 15238297
prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylate
CID 15238335

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),2,4,6-tetraene-15-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),2,4,6-tetraene-15-carboxylate (CID 15238334) 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),2,4,6-tetraene-15-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),2,4,6-tetraene-15-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),2,4,6-tetraene-15-carboxylate is C=CCOC(=O)C1=C2c3ccccc3CC[C@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.
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),2,4,6-tetraene-15-carboxylate?
The InChIKey is KRGLLZQENDSDOR-VXXKDZQQSA-N. The full InChI is InChI=1S/C23H29NO4Si/c1-6-13-27-23(26)21-19-16-10-8-7-9-15(16)11-12-17(19)20-18(22(25)24(20)21)14(2)28-29(3,4)5/h6-10,14,17-18,20H,1,11-13H2,2-5H3/t14-,17-,18-,20-/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),2,4,6-tetraene-15-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),2,4,6-tetraene-15-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 3.77, 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),2,4,6-tetraene-15-carboxylate is sourced from PubChem (CID 15238334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).