ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate

C22H34N2O5 — CID 122391815

IUPACditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3CCCN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21
InChIInChI=1S/C22H34N2O5/c1-21(2,3)28-19(26)16-12-11-15-10-9-14-8-7-13-23(17(14)18(25)24(15)16)20(27)29-22(4,5)6/h9-10,14-17H,7-8,11-13H2,1-6H3/t14-,15+,16+,17+/m1/s1
InChIKeyNEFSVKZCMNLRPE-QZWWFDLISA-N
MW406.52 g/mol
LogP3.27
Rot. Bonds1

About ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate

ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate (PubChem CID 122391815) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate
PubChem CID122391815
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nameditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3CCCN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21
InChIInChI=1S/C22H34N2O5/c1-21(2,3)28-19(26)16-12-11-15-10-9-14-8-7-13-23(17(14)18(25)24(15)16)20(27)29-22(4,5)6/h9-10,14-17H,7-8,11-13H2,1-6H3/t14-,15+,16+,17+/m1/s1
InChIKeyNEFSVKZCMNLRPE-QZWWFDLISA-N
XLogP3.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate?
The IUPAC name of ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate (CID 122391815) is ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3CCCN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21.
What is the InChIKey of ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate?
The InChIKey is NEFSVKZCMNLRPE-QZWWFDLISA-N. The full InChI is InChI=1S/C22H34N2O5/c1-21(2,3)28-19(26)16-12-11-15-10-9-14-8-7-13-23(17(14)18(25)24(15)16)20(27)29-22(4,5)6/h9-10,14-17H,7-8,11-13H2,1-6H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate?
ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate is sourced from PubChem (CID 122391815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).