tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane

C29H36N2O4 — CID 123138508

IUPACtert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC2(C[C@@H]3CC(=O)N4[C@@H](c5ccccc5)CO[C@@]34c3ccccc32)C1
InChIInChI=1S/C27H30N2O4.C2H6/c1-25(2,3)33-24(31)28-16-26(17-28)14-19-13-23(30)29-22(18-9-5-4-6-10-18)15-32-27(19,29)21-12-8-7-11-20(21)26;1-2/h4-12,19,22H,13-17H2,1-3H3;1-2H3/t19-,22+,27+;/m0./s1
InChIKeyOEZPEKAVXJPGAO-NYAHSNDCSA-N
MW476.62 g/mol
LogP5.38
Rot. Bonds1

About tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane

tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane (PubChem CID 123138508) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane
PubChem CID123138508
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Nametert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC2(C[C@@H]3CC(=O)N4[C@@H](c5ccccc5)CO[C@@]34c3ccccc32)C1
InChIInChI=1S/C27H30N2O4.C2H6/c1-25(2,3)33-24(31)28-16-26(17-28)14-19-13-23(30)29-22(18-9-5-4-6-10-18)15-32-27(19,29)21-12-8-7-11-20(21)26;1-2/h4-12,19,22H,13-17H2,1-3H3;1-2H3/t19-,22+,27+;/m0./s1
InChIKeyOEZPEKAVXJPGAO-NYAHSNDCSA-N
XLogP5.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane?
The IUPAC name of tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane (CID 123138508) is tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane.
What is the SMILES notation for tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane?
The canonical SMILES for tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC2(C[C@@H]3CC(=O)N4[C@@H](c5ccccc5)CO[C@@]34c3ccccc32)C1.
What is the InChIKey of tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane?
The InChIKey is OEZPEKAVXJPGAO-NYAHSNDCSA-N. The full InChI is InChI=1S/C27H30N2O4.C2H6/c1-25(2,3)33-24(31)28-16-26(17-28)14-19-13-23(30)29-22(18-9-5-4-6-10-18)15-32-27(19,29)21-12-8-7-11-20(21)26;1-2/h4-12,19,22H,13-17H2,1-3H3;1-2H3/t19-,22+,27+;/m0./s1.
What are the key properties of tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane?
tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane has a molecular weight of 476.62 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,10R,14S)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane is sourced from PubChem (CID 123138508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).