ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate

C29H38N2O5 — CID 135067446

IUPACditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate
SMILESC=CC1(C=C)C[C@H]2C(=O)N(C(=O)OC(C)(C)C)c3ccccc3[C@@]23CCCN(C(=O)OC(C)(C)C)C13
InChIInChI=1S/C29H38N2O5/c1-9-28(10-2)18-20-22(32)31(25(34)36-27(6,7)8)21-15-12-11-14-19(21)29(20)16-13-17-30(23(28)29)24(33)35-26(3,4)5/h9-12,14-15,20,23H,1-2,13,16-18H2,3-8H3/t20-,23?,29-/m0/s1
InChIKeyRYMOXAWSBMPEJU-NWEKYVMVSA-N
MW494.63 g/mol
LogP5.98
Rot. Bonds2

About ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate

ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate (PubChem CID 135067446) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate
PubChem CID135067446
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Nameditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate
SMILESC=CC1(C=C)C[C@H]2C(=O)N(C(=O)OC(C)(C)C)c3ccccc3[C@@]23CCCN(C(=O)OC(C)(C)C)C13
InChIInChI=1S/C29H38N2O5/c1-9-28(10-2)18-20-22(32)31(25(34)36-27(6,7)8)21-15-12-11-14-19(21)29(20)16-13-17-30(23(28)29)24(33)35-26(3,4)5/h9-12,14-15,20,23H,1-2,13,16-18H2,3-8H3/t20-,23?,29-/m0/s1
InChIKeyRYMOXAWSBMPEJU-NWEKYVMVSA-N
XLogP5.98
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate with MolForge

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Related Compounds

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tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate?
The IUPAC name of ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate (CID 135067446) is ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate.
What is the SMILES notation for ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate?
The canonical SMILES for ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate is C=CC1(C=C)C[C@H]2C(=O)N(C(=O)OC(C)(C)C)c3ccccc3[C@@]23CCCN(C(=O)OC(C)(C)C)C13.
What is the InChIKey of ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate?
The InChIKey is RYMOXAWSBMPEJU-NWEKYVMVSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-9-28(10-2)18-20-22(32)31(25(34)36-27(6,7)8)21-15-12-11-14-19(21)29(20)16-13-17-30(23(28)29)24(33)35-26(3,4)5/h9-12,14-15,20,23H,1-2,13,16-18H2,3-8H3/t20-,23?,29-/m0/s1.
What are the key properties of ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate?
ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate has a molecular weight of 494.63 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate is sourced from PubChem (CID 135067446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).