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

C21H40N4O2 — CID 23624340

IUPACtert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCC(C)(C)CC(C)(C)NC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H40N4O2/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)
InChIKeyZFRUXVIECDJBDH-UHFFFAOYSA-N
MW380.58 g/mol
LogP3.56
Rot. Bonds2

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

tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 23624340) has the molecular formula C21H40N4O2 and a molecular weight of 380.58 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.

Molecular Properties

Compound Nametert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID23624340
Molecular FormulaC21H40N4O2
Molecular Weight380.58 g/mol
Exact Mass380.32
IUPAC Nametert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCC(C)(C)CC(C)(C)NC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H40N4O2/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)
InChIKeyZFRUXVIECDJBDH-UHFFFAOYSA-N
XLogP3.56
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 23624340) is tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
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?
The canonical SMILES for tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CC(C)(C)CC(C)(C)NC1=NCCNC12CCN(C(=O)OC(C)(C)C)CC2.
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?
The InChIKey is ZFRUXVIECDJBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2/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).
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?
tert-butyl 5-(2,4,4-trimethylpentan-2-ylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 380.58 g/mol, XLogP of 3.56, 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 is sourced from PubChem (CID 23624340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).