tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate

C21H27NO4 — CID 135067570

IUPACtert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate
SMILESCc1ccc2c(c1)[C@H]1[C@@H](N2C)[C@@]2(C(=O)OC(C)(C)C)O[C@]1(C)CCC2=O
InChIInChI=1S/C21H27NO4/c1-12-7-8-14-13(11-12)16-17(22(14)6)21(18(24)25-19(2,3)4)15(23)9-10-20(16,5)26-21/h7-8,11,16-17H,9-10H2,1-6H3/t16-,17+,20+,21-/m0/s1
InChIKeyHPRXCXGAXQDUFG-NLEAXPPASA-N
MW357.45 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate

tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate (PubChem CID 135067570) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate
PubChem CID135067570
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nametert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate
SMILESCc1ccc2c(c1)[C@H]1[C@@H](N2C)[C@@]2(C(=O)OC(C)(C)C)O[C@]1(C)CCC2=O
InChIInChI=1S/C21H27NO4/c1-12-7-8-14-13(11-12)16-17(22(14)6)21(18(24)25-19(2,3)4)15(23)9-10-20(16,5)26-21/h7-8,11,16-17H,9-10H2,1-6H3/t16-,17+,20+,21-/m0/s1
InChIKeyHPRXCXGAXQDUFG-NLEAXPPASA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate?
The IUPAC name of tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate (CID 135067570) is tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate is Cc1ccc2c(c1)[C@H]1[C@@H](N2C)[C@@]2(C(=O)OC(C)(C)C)O[C@]1(C)CCC2=O.
What is the InChIKey of tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate?
The InChIKey is HPRXCXGAXQDUFG-NLEAXPPASA-N. The full InChI is InChI=1S/C21H27NO4/c1-12-7-8-14-13(11-12)16-17(22(14)6)21(18(24)25-19(2,3)4)15(23)9-10-20(16,5)26-21/h7-8,11,16-17H,9-10H2,1-6H3/t16-,17+,20+,21-/m0/s1.
What are the key properties of tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate?
tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate is sourced from PubChem (CID 135067570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).