tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

C16H22N2O2 — CID 165341918

IUPACtert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccccc3)NCC12
InChIInChI=1S/C16H22N2O2/c1-15(2,3)20-14(19)18-10-9-16(13(18)11-17-16)12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3
InChIKeyYWRZINZAKDUIIE-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 165341918) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID165341918
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccccc3)NCC12
InChIInChI=1S/C16H22N2O2/c1-15(2,3)20-14(19)18-10-9-16(13(18)11-17-16)12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3
InChIKeyYWRZINZAKDUIIE-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 156749662
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate
CID 102537824
tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746446
tert-butyl (1R,4R,6R)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746448
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate
CID 139037486
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 170727372
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 165341918) is tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(c3ccccc3)NCC12.
What is the InChIKey of tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YWRZINZAKDUIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-15(2,3)20-14(19)18-10-9-16(13(18)11-17-16)12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3.
What are the key properties of tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 165341918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).