tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate

C18H19NO3 — CID 18443088

IUPACtert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2ON2c2ccc3ccccc3c21
InChIInChI=1S/C18H19NO3/c1-18(2,3)21-17(20)13-10-15-19(22-15)14-9-8-11-6-4-5-7-12(11)16(13)14/h4-9,13,15H,10H2,1-3H3
InChIKeyPWIHIGDCYRIYID-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.75
Rot. Bonds1

About tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate

tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate (PubChem CID 18443088) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate
PubChem CID18443088
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nametert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2ON2c2ccc3ccccc3c21
InChIInChI=1S/C18H19NO3/c1-18(2,3)21-17(20)13-10-15-19(22-15)14-9-8-11-6-4-5-7-12(11)16(13)14/h4-9,13,15H,10H2,1-3H3
InChIKeyPWIHIGDCYRIYID-UHFFFAOYSA-N
XLogP3.75
TPSA41.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate?
The IUPAC name of tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate (CID 18443088) is tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate.
What is the SMILES notation for tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate?
The canonical SMILES for tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate is CC(C)(C)OC(=O)C1CC2ON2c2ccc3ccccc3c21.
What is the InChIKey of tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate?
The InChIKey is PWIHIGDCYRIYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-18(2,3)21-17(20)13-10-15-19(22-15)14-9-8-11-6-4-5-7-12(11)16(13)14/h4-9,13,15H,10H2,1-3H3.
What are the key properties of tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate?
tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-oxa-11-azatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-15-carboxylate is sourced from PubChem (CID 18443088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).