tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

C17H32N4O3 — CID 45379587

IUPACtert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCOCCCNC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H32N4O3/c1-16(2,3)24-15(22)21-11-6-17(7-12-21)14(19-9-10-20-17)18-8-5-13-23-4/h20H,5-13H2,1-4H3,(H,18,19)
InChIKeyJZWYHTOZGLPVAX-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 45379587) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID45379587
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Nametert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCOCCCNC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H32N4O3/c1-16(2,3)24-15(22)21-11-6-17(7-12-21)14(19-9-10-20-17)18-8-5-13-23-4/h20H,5-13H2,1-4H3,(H,18,19)
InChIKeyJZWYHTOZGLPVAX-UHFFFAOYSA-N
XLogP1.38
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.38
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-(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-(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-[(1-methylpiperidin-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397916
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 45379587) is tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is COCCCNC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is JZWYHTOZGLPVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-16(2,3)24-15(22)21-11-6-17(7-12-21)14(19-9-10-20-17)18-8-5-13-23-4/h20H,5-13H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-methoxypropylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 45379587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).