tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

C18H23NO3 — CID 67286302

IUPACtert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(C(=O)c1ccccc1)CC2
InChIInChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-14-9-11-18(19,12-10-14)15(20)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyMHVPWLDVOOPWCD-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 67286302) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID67286302
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(C(=O)c1ccccc1)CC2
InChIInChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-14-9-11-18(19,12-10-14)15(20)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyMHVPWLDVOOPWCD-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 165439001
tert-butyl (2R)-2-benzoyl-4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 124705218
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl 1-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140989394
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67285210
tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154484935
tert-butyl (1R,5S)-1-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10684785
tert-butyl (1R,5R)-3-benzyl-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177213218
tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 10784563
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 67286302) is tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1(C(=O)c1ccccc1)CC2.
What is the InChIKey of tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is MHVPWLDVOOPWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-14-9-11-18(19,12-10-14)15(20)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 67286302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).