5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

C14H24N2O4 — CID 167721155

IUPAC5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(CCN)CC(C(=O)O)(C1)C2
InChIInChI=1S/C14H24N2O4/c1-12(2,3)20-11(19)16-8-13(4-5-15)6-14(7-13,9-16)10(17)18/h4-9,15H2,1-3H3,(H,17,18)
InChIKeyMMJPLVKCIKZSBL-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.44
Rot. Bonds3

About 5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid (PubChem CID 167721155) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
PubChem CID167721155
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(CCN)CC(C(=O)O)(C1)C2
InChIInChI=1S/C14H24N2O4/c1-12(2,3)20-11(19)16-8-13(4-5-15)6-14(7-13,9-16)10(17)18/h4-9,15H2,1-3H3,(H,17,18)
InChIKeyMMJPLVKCIKZSBL-UHFFFAOYSA-N
XLogP1.44
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid with MolForge

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Related Compounds

5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 165453928
3-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 165495259
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 155822655
tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 155821613
(3R)-3,5,5-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124556147
tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
CID 138039778
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 3-(3-aminopropyl)-3-fluoropiperidine-1-carboxylate
CID 126738763
3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 150743195

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid (CID 167721155) is 5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid is CC(C)(C)OC(=O)N1CC2(CCN)CC(C(=O)O)(C1)C2.
What is the InChIKey of 5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The InChIKey is MMJPLVKCIKZSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-12(2,3)20-11(19)16-8-13(4-5-15)6-14(7-13,9-16)10(17)18/h4-9,15H2,1-3H3,(H,17,18).
What are the key properties of 5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid is sourced from PubChem (CID 167721155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).