tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride

C21H41ClN4O2 — CID 23624339

IUPACtert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride
SMILESCC(C)(C)CC(C)(C)NC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2.Cl
InChIInChI=1S/C21H40N4O2.ClH/c1-18(2,3)15-20(7,8)24-16-21(23-12-11-22-16)9-13-25(14-10-21)17(26)27-19(4,5)6;/h23H,9-15H2,1-8H3,(H,22,24);1H
InChIKeyWANZJCDCVYHQBA-UHFFFAOYSA-N
MW417.04 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride

tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride (PubChem CID 23624339) has the molecular formula C21H41ClN4O2 and a molecular weight of 417.04 g/mol. Its IUPAC name is tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride
PubChem CID23624339
Molecular FormulaC21H41ClN4O2
Molecular Weight417.04 g/mol
Exact Mass416.29
IUPAC Nametert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride
SMILESCC(C)(C)CC(C)(C)NC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2.Cl
InChIInChI=1S/C21H40N4O2.ClH/c1-18(2,3)15-20(7,8)24-16-21(23-12-11-22-16)9-13-25(14-10-21)17(26)27-19(4,5)6;/h23H,9-15H2,1-8H3,(H,22,24);1H
InChIKeyWANZJCDCVYHQBA-UHFFFAOYSA-N
XLogP3.98
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.04
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 23624340
Tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride
CID 42643252
Tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate
CID 42643253
Tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379584
Tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379585
Tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379586
Tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379587
Tert-butyl 5-(tert-butylamino)-1,4,8-triazaspiro[5.5]undec-4-ene-8-carboxylate
CID 71695087
tert-butyl 6-(2-piperidin-1-ylpropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397975
tert-butyl 6-[(1-ethylpiperidin-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397993
tert-butyl 6-[2-(4-methylpiperidin-1-yl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398006
tert-butyl 6-(1-piperidin-1-ylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride (CID 23624339) is tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride is CC(C)(C)CC(C)(C)NC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2.Cl.
What is the InChIKey of tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride?
The InChIKey is WANZJCDCVYHQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2.ClH/c1-18(2,3)15-20(7,8)24-16-21(23-12-11-22-16)9-13-25(14-10-21)17(26)27-19(4,5)6;/h23H,9-15H2,1-8H3,(H,22,24);1H.
What are the key properties of tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride?
tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride has a molecular weight of 417.04 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride is sourced from PubChem (CID 23624339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).