tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C18H23N3O2 — CID 11151138

IUPACtert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H](C#N)N2Cc1ccccc1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-12-14-9-15(21)16(10-19)20(14)11-13-7-5-4-6-8-13/h4-8,14-16H,9,11-12H2,1-3H3/t14-,15-,16-/m0/s1
InChIKeyUSMKPTUECHIFBQ-JYJNAYRXSA-N
MW313.40 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11151138) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11151138
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H](C#N)N2Cc1ccccc1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-12-14-9-15(21)16(10-19)20(14)11-13-7-5-4-6-8-13/h4-8,14-16H,9,11-12H2,1-3H3/t14-,15-,16-/m0/s1
InChIKeyUSMKPTUECHIFBQ-JYJNAYRXSA-N
XLogP2.77
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(1R,4R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170907049
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066976
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
(2S,4S)-4-(4-benzylpiperazin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129319696
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
(2S,3aS,6aS)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 155665885
6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581
tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 170947422
tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate
CID 102474651

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 11151138) is tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H](C#N)N2Cc1ccccc1.
What is the InChIKey of tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is USMKPTUECHIFBQ-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-12-14-9-15(21)16(10-19)20(14)11-13-7-5-4-6-8-13/h4-8,14-16H,9,11-12H2,1-3H3/t14-,15-,16-/m0/s1.
What are the key properties of tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11151138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).