tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate

C15H21NO3 — CID 10378071

IUPACtert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
SMILESCCC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3/c1-5-13(17)11-8-6-10-7-9-12(11)16(10)14(18)19-15(2,3)4/h7-10,12H,5-6H2,1-4H3/t10-,12-/m1/s1
InChIKeyALZFJRUQHJEDIV-ZYHUDNBSSA-N
MW263.34 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate

tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate (PubChem CID 10378071) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
PubChem CID10378071
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
SMILESCCC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3/c1-5-13(17)11-8-6-10-7-9-12(11)16(10)14(18)19-15(2,3)4/h7-10,12H,5-6H2,1-4H3/t10-,12-/m1/s1
InChIKeyALZFJRUQHJEDIV-ZYHUDNBSSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 11759512
CID 102123665
CID 102123665
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 102157453
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 12042938
(1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 151711823
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163900205
tert-butyl 4-methyl-6-propanoyl-2,3-dihydropyrazine-1-carboxylate
CID 102329527
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245
tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 53244022

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate (CID 10378071) is tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate is CCC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate?
The InChIKey is ALZFJRUQHJEDIV-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-13(17)11-8-6-10-7-9-12(11)16(10)14(18)19-15(2,3)4/h7-10,12H,5-6H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate?
tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate is sourced from PubChem (CID 10378071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).