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

C18H26N2O2 — CID 138039779

IUPACtert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC(CN)(c1ccccc1)C2
InChIInChI=1S/C18H26N2O2/c1-16(2,3)22-15(21)20-12-17(13-20)9-18(10-17,11-19)14-7-5-4-6-8-14/h4-8H,9-13,19H2,1-3H3
InChIKeyPUWPLSLIDDCWTN-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.91
Rot. Bonds2

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

tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 138039779) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID138039779
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC(CN)(c1ccccc1)C2
InChIInChI=1S/C18H26N2O2/c1-16(2,3)22-15(21)20-12-17(13-20)9-18(10-17,11-19)14-7-5-4-6-8-14/h4-8H,9-13,19H2,1-3H3
InChIKeyPUWPLSLIDDCWTN-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate (CID 138039779) is tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CC(CN)(c1ccccc1)C2.
What is the InChIKey of tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is PUWPLSLIDDCWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-16(2,3)22-15(21)20-12-17(13-20)9-18(10-17,11-19)14-7-5-4-6-8-14/h4-8H,9-13,19H2,1-3H3.
What are the key properties of tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 138039779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).