tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate

C18H26N2O2 — CID 135192837

IUPACtert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3ccc(CN)cc3)C2)C1
InChIInChI=1S/C18H26N2O2/c1-17(2,3)22-16(21)20-11-18(12-20)8-15(9-18)14-6-4-13(10-19)5-7-14/h4-7,15H,8-12,19H2,1-3H3
InChIKeyIMJATJKLCVFXMP-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 135192837) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID135192837
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3ccc(CN)cc3)C2)C1
InChIInChI=1S/C18H26N2O2/c1-17(2,3)22-16(21)20-11-18(12-20)8-15(9-18)14-6-4-13(10-19)5-7-14/h4-7,15H,8-12,19H2,1-3H3
InChIKeyIMJATJKLCVFXMP-UHFFFAOYSA-N
XLogP3.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 135192837) is tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(c3ccc(CN)cc3)C2)C1.
What is the InChIKey of tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is IMJATJKLCVFXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-17(2,3)22-16(21)20-11-18(12-20)8-15(9-18)14-6-4-13(10-19)5-7-14/h4-7,15H,8-12,19H2,1-3H3.
What are the key properties of tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 135192837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).