3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid

C13H24N2O4 — CID 54473125

IUPAC3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(N)CCCCCNC1C(=O)O
InChIInChI=1S/C13H24N2O4/c1-12(2,3)19-11(18)13(14)7-5-4-6-8-15-9(13)10(16)17/h9,15H,4-8,14H2,1-3H3,(H,16,17)
InChIKeyXJRJWHMDOOQQNZ-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.64
Rot. Bonds2

About 3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid

3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid (PubChem CID 54473125) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid
PubChem CID54473125
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(N)CCCCCNC1C(=O)O
InChIInChI=1S/C13H24N2O4/c1-12(2,3)19-11(18)13(14)7-5-4-6-8-15-9(13)10(16)17/h9,15H,4-8,14H2,1-3H3,(H,16,17)
InChIKeyXJRJWHMDOOQQNZ-UHFFFAOYSA-N
XLogP0.64
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-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

trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
CID 125426213
tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
CID 174428649
tert-butyl 3-hydroxy-3-methylpiperidine-2-carboxylate
CID 86601016
tert-butyl 1-amino-5-hydroxycyclooctane-1-carboxylate
CID 155469441
(2S)-3,3-dimethylpiperidine-2-carboxylic acid
CID 93492996
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl carbamate;(2S)-pyrrolidine-2-carboxylic acid
CID 69016089
tert-butyl 1-(carbamoylamino)cyclohexane-1-carboxylate
CID 143355257
tert-butyl 1-piperazin-1-ylcyclohexane-1-carboxylate
CID 167739265
tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate
CID 124703584
cis-tert-butyl (1S,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 68578844

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid?
The IUPAC name of 3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid (CID 54473125) is 3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid.
What is the SMILES notation for 3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid?
The canonical SMILES for 3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid is CC(C)(C)OC(=O)C1(N)CCCCCNC1C(=O)O.
What is the InChIKey of 3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid?
The InChIKey is XJRJWHMDOOQQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-12(2,3)19-11(18)13(14)7-5-4-6-8-15-9(13)10(16)17/h9,15H,4-8,14H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid?
3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid is sourced from PubChem (CID 54473125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).