tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

C21H32N4O3 — CID 45379692

IUPACtert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCOc1ccc(CNC2=NCCNC23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C21H32N4O3/c1-20(2,3)28-19(26)25-13-9-21(10-14-25)18(22-11-12-24-21)23-15-16-5-7-17(27-4)8-6-16/h5-8,24H,9-15H2,1-4H3,(H,22,23)
InChIKeyJBGGEWMAIOIBNO-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 45379692) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID45379692
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Nametert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCOc1ccc(CNC2=NCCNC23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C21H32N4O3/c1-20(2,3)28-19(26)25-13-9-21(10-14-25)18(22-11-12-24-21)23-15-16-5-7-17(27-4)8-6-16/h5-8,24H,9-15H2,1-4H3,(H,22,23)
InChIKeyJBGGEWMAIOIBNO-UHFFFAOYSA-N
XLogP2.56
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 45379692) is tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is COc1ccc(CNC2=NCCNC23CCN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is JBGGEWMAIOIBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-20(2,3)28-19(26)25-13-9-21(10-14-25)18(22-11-12-24-21)23-15-16-5-7-17(27-4)8-6-16/h5-8,24H,9-15H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 45379692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).