8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate

C25H38N4O4 — CID 160857585

IUPAC8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CNC2C1.O=C(O)N1CCC2CN(Cc3ccccc3)C2C1
InChIInChI=1S/C14H18N2O2.C11H20N2O2/c17-14(18)15-7-6-12-9-16(13(12)10-15)8-11-4-2-1-3-5-11;1-11(2,3)15-10(14)13-5-4-8-6-12-9(8)7-13/h1-5,12-13H,6-10H2,(H,17,18);8-9,12H,4-7H2,1-3H3
InChIKeySKBHZIXKUJGGTN-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.09
Rot. Bonds2

About 8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate

8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 160857585) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Name8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate
PubChem CID160857585
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CNC2C1.O=C(O)N1CCC2CN(Cc3ccccc3)C2C1
InChIInChI=1S/C14H18N2O2.C11H20N2O2/c17-14(18)15-7-6-12-9-16(13(12)10-15)8-11-4-2-1-3-5-11;1-11(2,3)15-10(14)13-5-4-8-6-12-9(8)7-13/h1-5,12-13H,6-10H2,(H,17,18);8-9,12H,4-7H2,1-3H3
InChIKeySKBHZIXKUJGGTN-UHFFFAOYSA-N
XLogP3.09
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 86222703
tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 159040452
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
tert-butyl (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 172617143
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
2,2-dimethylpropyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 125117212
2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 125117214
tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 165147215
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
(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

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of 8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate (CID 160857585) is 8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for 8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for 8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2CNC2C1.O=C(O)N1CCC2CN(Cc3ccccc3)C2C1.
What is the InChIKey of 8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is SKBHZIXKUJGGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C11H20N2O2/c17-14(18)15-7-6-12-9-16(13(12)10-15)8-11-4-2-1-3-5-11;1-11(2,3)15-10(14)13-5-4-8-6-12-9(8)7-13/h1-5,12-13H,6-10H2,(H,17,18);8-9,12H,4-7H2,1-3H3.
What are the key properties of 8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 160857585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).