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

C18H32N4O2 — CID 45379586

IUPACtert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCCN=C2NC1CCCC1
InChIInChI=1S/C18H32N4O2/c1-17(2,3)24-16(23)22-12-8-18(9-13-22)15(19-10-11-20-18)21-14-6-4-5-7-14/h14,20H,4-13H2,1-3H3,(H,19,21)
InChIKeyQUUGEJALXFENLD-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.29
Rot. Bonds1

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

tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 45379586) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID45379586
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Nametert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCCN=C2NC1CCCC1
InChIInChI=1S/C18H32N4O2/c1-17(2,3)24-16(23)22-12-8-18(9-13-22)15(19-10-11-20-18)21-14-6-4-5-7-14/h14,20H,4-13H2,1-3H3,(H,19,21)
InChIKeyQUUGEJALXFENLD-UHFFFAOYSA-N
XLogP2.29
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.29
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 (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate
CID 148684222
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-(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-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 45379586) is tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NCCN=C2NC1CCCC1.
What is the InChIKey of tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is QUUGEJALXFENLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-17(2,3)24-16(23)22-12-8-18(9-13-22)15(19-10-11-20-18)21-14-6-4-5-7-14/h14,20H,4-13H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 45379586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).