7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

C13H23N3O4 — CID 90029441

IUPAC7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCOC(=O)C1(CCN)CC2CN(C)CC(C1)N2C(=O)O
InChIInChI=1S/C13H23N3O4/c1-15-7-9-5-13(3-4-14,11(17)20-2)6-10(8-15)16(9)12(18)19/h9-10H,3-8,14H2,1-2H3,(H,18,19)
InChIKeyLYFVJSLCGQAWFX-UHFFFAOYSA-N
MW285.34 g/mol
LogP-0.05
Rot. Bonds3

About 7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 90029441) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID90029441
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCOC(=O)C1(CCN)CC2CN(C)CC(C1)N2C(=O)O
InChIInChI=1S/C13H23N3O4/c1-15-7-9-5-13(3-4-14,11(17)20-2)6-10(8-15)16(9)12(18)19/h9-10H,3-8,14H2,1-2H3,(H,18,19)
InChIKeyLYFVJSLCGQAWFX-UHFFFAOYSA-N
XLogP-0.05
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(aminomethyl)cyclobutane-1-carboxylate;hydrochloride
CID 43811188
4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid
CID 69179288
methyl 3-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 69106450
methyl 1-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]cyclopropane-1-carboxylate
CID 115247638
methyl 1-[(1-methylpiperidin-4-yl)methyl]cyclobutane-1-carboxylate
CID 116929765
methyl 4-(hydroxymethyl)-1-methoxypiperidine-4-carboxylate
CID 58427978
methyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 171090149
methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate
CID 83816379
4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 138544139
methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)cyclobutane-1-carboxylate
CID 116999394
methyl 6-(aminomethyl)-2-oxaspiro[3.3]heptane-6-carboxylate
CID 167724073
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (CID 90029441) is 7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is COC(=O)C1(CCN)CC2CN(C)CC(C1)N2C(=O)O.
What is the InChIKey of 7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is LYFVJSLCGQAWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-15-7-9-5-13(3-4-14,11(17)20-2)6-10(8-15)16(9)12(18)19/h9-10H,3-8,14H2,1-2H3,(H,18,19).
What are the key properties of 7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-7-methoxycarbonyl-3-methyl-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 90029441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).