benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C14H18N2O2 — CID 19773719

IUPACbenzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1CC2CC1CN2C(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O2/c1-15-8-13-7-12(15)9-16(13)14(17)18-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
InChIKeyQEYLEOPCHCGYHK-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.71
Rot. Bonds2

About benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 19773719) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID19773719
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namebenzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1CC2CC1CN2C(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O2/c1-15-8-13-7-12(15)9-16(13)14(17)18-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
InChIKeyQEYLEOPCHCGYHK-UHFFFAOYSA-N
XLogP1.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 25190333
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66592753
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 129379581
benzyl 2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 57474919
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 19773719) is benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CN1CC2CC1CN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QEYLEOPCHCGYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-15-8-13-7-12(15)9-16(13)14(17)18-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3.
What are the key properties of benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 19773719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).