tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate

C13H24N2O2 — CID 155821613

IUPACtert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC2(CCN)C1
InChIInChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-8-10-4-5-13(10,9-15)6-7-14/h10H,4-9,14H2,1-3H3
InChIKeyHTGYNVXVMKQZMJ-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate

tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 155821613) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID155821613
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC2(CCN)C1
InChIInChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-8-10-4-5-13(10,9-15)6-7-14/h10H,4-9,14H2,1-3H3
InChIKeyHTGYNVXVMKQZMJ-UHFFFAOYSA-N
XLogP1.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-aminoethyl)-3-cyclopropylpiperidine-1-carboxylate
CID 83825953
tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate
CID 124518933
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052
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 (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 98123514
tert-butyl 7a-(hydroxymethyl)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 172643087
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 6-(aminomethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 122164280
(3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
CID 125424158
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 155821613) is tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC2(CCN)C1.
What is the InChIKey of tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is HTGYNVXVMKQZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-8-10-4-5-13(10,9-15)6-7-14/h10H,4-9,14H2,1-3H3.
What are the key properties of tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 155821613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).