tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

C19H26N2O3 — CID 11558996

IUPACtert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC[C@H](C1)N2C(=O)c1ccccc1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)20-12-11-15-9-10-16(13-20)21(15)17(22)14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyPTSFIYYWNLNPLJ-JKSUJKDBSA-N
MW330.43 g/mol
LogP3.30
Rot. Bonds1

About tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (PubChem CID 11558996) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
PubChem CID11558996
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC[C@H](C1)N2C(=O)c1ccccc1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)20-12-11-15-9-10-16(13-20)21(15)17(22)14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyPTSFIYYWNLNPLJ-JKSUJKDBSA-N
XLogP3.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 137362141
tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169078360
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 146602552
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639821
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
CID 159419351
CID 159419351
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (CID 11558996) is tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CC[C@H](C1)N2C(=O)c1ccccc1.
What is the InChIKey of tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The InChIKey is PTSFIYYWNLNPLJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)20-12-11-15-9-10-16(13-20)21(15)17(22)14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is sourced from PubChem (CID 11558996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).