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

C18H27ClN2O2 — CID 138039778

IUPACtert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC(CN)(c1ccccc1)C2.Cl
InChIInChI=1S/C18H26N2O2.ClH/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;1H
InChIKeyQELDDKAHUGIUQM-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.34
Rot. Bonds2

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

tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride (PubChem CID 138039778) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
PubChem CID138039778
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC(CN)(c1ccccc1)C2.Cl
InChIInChI=1S/C18H26N2O2.ClH/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;1H
InChIKeyQELDDKAHUGIUQM-UHFFFAOYSA-N
XLogP3.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961
tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146098049
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate
CID 163275627
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 6-hydroxy-6-pyridin-3-yl-2-azaspiro[3.3]heptane-2-carboxylate
CID 168920605
tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride (CID 138039778) is tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC2(C1)CC(CN)(c1ccccc1)C2.Cl.
What is the InChIKey of tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride?
The InChIKey is QELDDKAHUGIUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/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;1H.
What are the key properties of tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride?
tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride has a molecular weight of 338.88 g/mol, XLogP of 3.34, 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;hydrochloride is sourced from PubChem (CID 138039778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).