tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate

C20H28N2O3 — CID 172562854

IUPACtert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c([nH]c2=O)C2CCC3C2)CC1
InChIInChI=1S/C20H28N2O3/c1-20(2,3)25-19(24)22-8-6-12(7-9-22)16-11-15-13-4-5-14(10-13)17(15)21-18(16)23/h11-14H,4-10H2,1-3H3,(H,21,23)
InChIKeyVBYYYVTYMMCAOK-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.85
Rot. Bonds1

About tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate

tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate (PubChem CID 172562854) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate
PubChem CID172562854
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c([nH]c2=O)C2CCC3C2)CC1
InChIInChI=1S/C20H28N2O3/c1-20(2,3)25-19(24)22-8-6-12(7-9-22)16-11-15-13-4-5-14(10-13)17(15)21-18(16)23/h11-14H,4-10H2,1-3H3,(H,21,23)
InChIKeyVBYYYVTYMMCAOK-UHFFFAOYSA-N
XLogP3.85
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(6-cyclopropyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
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tert-butyl 3-(2-methyl-5-oxo-1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
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tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
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CID 118483512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate (CID 172562854) is tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c([nH]c2=O)C2CCC3C2)CC1.
What is the InChIKey of tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate?
The InChIKey is VBYYYVTYMMCAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-20(2,3)25-19(24)22-8-6-12(7-9-22)16-11-15-13-4-5-14(10-13)17(15)21-18(16)23/h11-14H,4-10H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-oxo-3-azatricyclo[6.2.1.02,7]undeca-2(7),5-dien-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 172562854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).