acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H28N2O4 — CID 126796979

IUPACacetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)O.CC(C)(C)OC(=O)N1C2CCC1CC(CN)C2
InChIInChI=1S/C13H24N2O2.C2H4O2/c1-13(2,3)17-12(16)15-10-4-5-11(15)7-9(6-10)8-14;1-2(3)4/h9-11H,4-8,14H2,1-3H3;1H3,(H,3,4)
InChIKeyDTFATMSTWAOJLD-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.21
Rot. Bonds1

About acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 126796979) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameacetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID126796979
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nameacetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)O.CC(C)(C)OC(=O)N1C2CCC1CC(CN)C2
InChIInChI=1S/C13H24N2O2.C2H4O2/c1-13(2,3)17-12(16)15-10-4-5-11(15)7-9(6-10)8-14;1-2(3)4/h9-11H,4-8,14H2,1-3H3;1H3,(H,3,4)
InChIKeyDTFATMSTWAOJLD-UHFFFAOYSA-N
XLogP2.21
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 126796979) is acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)O.CC(C)(C)OC(=O)N1C2CCC1CC(CN)C2.
What is the InChIKey of acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DTFATMSTWAOJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2.C2H4O2/c1-13(2,3)17-12(16)15-10-4-5-11(15)7-9(6-10)8-14;1-2(3)4/h9-11H,4-8,14H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 126796979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).