tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

C16H30N4O3 — CID 45379585

IUPACtert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCOCCNC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H30N4O3/c1-15(2,3)23-14(21)20-10-5-16(6-11-20)13(17-7-8-19-16)18-9-12-22-4/h19H,5-12H2,1-4H3,(H,17,18)
InChIKeyHMVLAQNTOYSGGS-UHFFFAOYSA-N
MW326.44 g/mol
LogP0.99
Rot. Bonds3

About tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 45379585) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID45379585
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Nametert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCOCCNC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H30N4O3/c1-15(2,3)23-14(21)20-10-5-16(6-11-20)13(17-7-8-19-16)18-9-12-22-4/h19H,5-12H2,1-4H3,(H,17,18)
InChIKeyHMVLAQNTOYSGGS-UHFFFAOYSA-N
XLogP0.99
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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 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-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379584
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
tert-butyl 6-(3-morpholin-4-ylpropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397907
tert-butyl 6-[(1-ethylpiperidin-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397993
tert-butyl 6-(1-morpholin-4-ylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398043

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 45379585) is tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is COCCNC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is HMVLAQNTOYSGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-15(2,3)23-14(21)20-10-5-16(6-11-20)13(17-7-8-19-16)18-9-12-22-4/h19H,5-12H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-methoxyethylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 45379585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).