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

C17H32N4O2 — CID 45379584

IUPACtert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCC(C)(C)NC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H32N4O2/c1-15(2,3)20-13-17(19-10-9-18-13)7-11-21(12-8-17)14(22)23-16(4,5)6/h19H,7-12H2,1-6H3,(H,18,20)
InChIKeyQVKVDBZOHABZGU-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.15
Rot. Bonds

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

tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 45379584) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID45379584
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Nametert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCC(C)(C)NC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H32N4O2/c1-15(2,3)20-13-17(19-10-9-18-13)7-11-21(12-8-17)14(22)23-16(4,5)6/h19H,7-12H2,1-6H3,(H,18,20)
InChIKeyQVKVDBZOHABZGU-UHFFFAOYSA-N
XLogP2.15
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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 N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate
CID 170121057
Tert-butyl 1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate
CID 22975783
Tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate
CID 91459698
Tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate;hydrochloride
CID 23624339
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-(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-(2-morpholin-4-ylethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379691
Tert-butyl 5-(tert-butylamino)-1,4,8-triazaspiro[5.5]undec-4-ene-8-carboxylate
CID 71695087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 45379584) is tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CC(C)(C)NC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is QVKVDBZOHABZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-15(2,3)20-13-17(19-10-9-18-13)7-11-21(12-8-17)14(22)23-16(4,5)6/h19H,7-12H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 45379584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).