tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate

C18H29NO4 — CID 23251576

IUPACtert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
SMILESCCCCC1=C[C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-7-8-9-11-10-12-14-15(22-18(5,6)21-14)13(11)19(12)16(20)23-17(2,3)4/h10,12-15H,7-9H2,1-6H3/t12-,13+,14-,15+/m0/s1
InChIKeyCWBMLYTZCVBXFJ-LJISPDSOSA-N
MW323.43 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate

tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate (PubChem CID 23251576) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
PubChem CID23251576
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
SMILESCCCCC1=C[C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-7-8-9-11-10-12-14-15(22-18(5,6)21-14)13(11)19(12)16(20)23-17(2,3)4/h10,12-15H,7-9H2,1-6H3/t12-,13+,14-,15+/m0/s1
InChIKeyCWBMLYTZCVBXFJ-LJISPDSOSA-N
XLogP3.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The IUPAC name of tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate (CID 23251576) is tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate is CCCCC1=C[C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The InChIKey is CWBMLYTZCVBXFJ-LJISPDSOSA-N. The full InChI is InChI=1S/C18H29NO4/c1-7-8-9-11-10-12-14-15(22-18(5,6)21-14)13(11)19(12)16(20)23-17(2,3)4/h10,12-15H,7-9H2,1-6H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate is sourced from PubChem (CID 23251576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).