tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate

C20H26ClNO4 — CID 68994935

IUPACtert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C1COCC(=O)c2cc(Cl)cc1c2
InChIInChI=1S/C20H26ClNO4/c1-20(2,3)26-19(24)22-7-5-4-6-17(22)16-11-25-12-18(23)14-8-13(16)9-15(21)10-14/h8-10,16-17H,4-7,11-12H2,1-3H3
InChIKeyNWRJILBCOMDBQW-UHFFFAOYSA-N
MW379.88 g/mol
LogP4.43
Rot. Bonds1

About tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate

tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate (PubChem CID 68994935) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate
PubChem CID68994935
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Nametert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C1COCC(=O)c2cc(Cl)cc1c2
InChIInChI=1S/C20H26ClNO4/c1-20(2,3)26-19(24)22-7-5-4-6-17(22)16-11-25-12-18(23)14-8-13(16)9-15(21)10-14/h8-10,16-17H,4-7,11-12H2,1-3H3
InChIKeyNWRJILBCOMDBQW-UHFFFAOYSA-N
XLogP4.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate (CID 68994935) is tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C1COCC(=O)c2cc(Cl)cc1c2.
What is the InChIKey of tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate?
The InChIKey is NWRJILBCOMDBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-20(2,3)26-19(24)22-7-5-4-6-17(22)16-11-25-12-18(23)14-8-13(16)9-15(21)10-14/h8-10,16-17H,4-7,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate?
tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate has a molecular weight of 379.88 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9-chloro-6-oxo-4-oxabicyclo[5.3.1]undeca-1(11),7,9-trien-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68994935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).