ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate

C21H32N2O5 — CID 56849906

IUPACditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21
InChIInChI=1S/C21H32N2O5/c1-20(2,3)27-18(25)15-10-9-14-8-7-13-11-12-22(16(13)17(24)23(14)15)19(26)28-21(4,5)6/h7-8,13-16H,9-12H2,1-6H3/t13-,14-,15-,16-/m0/s1
InChIKeyGOIZONVXMXHPOC-VGWMRTNUSA-N
MW392.50 g/mol
LogP2.88
Rot. Bonds1

About ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate

ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate (PubChem CID 56849906) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate
PubChem CID56849906
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nameditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21
InChIInChI=1S/C21H32N2O5/c1-20(2,3)27-18(25)15-10-9-14-8-7-13-11-12-22(16(13)17(24)23(14)15)19(26)28-21(4,5)6/h7-8,13-16H,9-12H2,1-6H3/t13-,14-,15-,16-/m0/s1
InChIKeyGOIZONVXMXHPOC-VGWMRTNUSA-N
XLogP2.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,7R,9aR)-tert-Butyl 6-((tert-butoxycarbonyl)amino)-7-methyl-5-oxo-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-3-carboxylate
CID 86715159
tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 56849905
ditert-butyl (1S,4S,7S,8Z,10R)-2-oxo-3,12-diazatricyclo[8.2.1.03,7]tridec-8-ene-4,12-dicarboxylate
CID 68171119
tert-butyl (3S,6S,7S,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 73669490
tert-butyl (2R)-2-ethenyl-2-[(2S,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 118680066
tert-butyl (2S,4R,5S)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-methylpyrrolidine-2-carboxylate
CID 132099993
tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
CID 161348420
ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate
CID 122391816
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 12042938
tert-butyl (2R,3aR,6aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 18638746
tert-butyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 18638747
1-O-tert-butyl 2-O-octyl 3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate
CID 19825762

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate?
The IUPAC name of ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate (CID 56849906) is ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate?
The canonical SMILES for ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21.
What is the InChIKey of ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate?
The InChIKey is GOIZONVXMXHPOC-VGWMRTNUSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-20(2,3)27-18(25)15-10-9-14-8-7-13-11-12-22(16(13)17(24)23(14)15)19(26)28-21(4,5)6/h7-8,13-16H,9-12H2,1-6H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate?
ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate is sourced from PubChem (CID 56849906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).