tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate

C13H22N4O3 — CID 118994114

IUPACtert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate
SMILESCN1C(=O)C2(CCNCC2)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O3/c1-12(2,3)20-11(19)15-10-16-13(9(18)17(10)4)5-7-14-8-6-13/h14H,5-8H2,1-4H3,(H,15,16,19)
InChIKeyZKLBYLZMJNXUQH-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.46
Rot. Bonds

About tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate

tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate (PubChem CID 118994114) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate
PubChem CID118994114
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nametert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate
SMILESCN1C(=O)C2(CCNCC2)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O3/c1-12(2,3)20-11(19)15-10-16-13(9(18)17(10)4)5-7-14-8-6-13/h14H,5-8H2,1-4H3,(H,15,16,19)
InChIKeyZKLBYLZMJNXUQH-UHFFFAOYSA-N
XLogP0.46
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)piperidine-1-carboxylate
CID 11185986
(4,5-dihydro-1H-imidazol-2-yl)-(piperidine-4-carbonyl)carbamic acid tert-butyl ester
CID 57660945
tert-butyl N-[4-methyl-4-(2-methylpropyl)-5-oxo-1-(piperidin-4-ylmethyl)imidazol-2-yl]carbamate
CID 57844816
Tert-butyl 2-(acetamidomethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 57908090
Tert-butyl 2-(aminomethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 57908096
Tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 67440963
tert-butyl N-[1-[2-ethyl-4-(methylamino)butyl]-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-2-yl]carbamate
CID 68298803
Tert-butyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 70933103
Methyl 2-amino-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 129173240
tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174083816
tert-butyl N-[1-(4,5-dihydro-1H-imidazol-2-yl)piperidine-4-carbonyl]carbamate
CID 174559371
2-(Dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one dihydrochloride hydrate
CID 50944318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate (CID 118994114) is tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate is CN1C(=O)C2(CCNCC2)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate?
The InChIKey is ZKLBYLZMJNXUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-12(2,3)20-11(19)15-10-16-13(9(18)17(10)4)5-7-14-8-6-13/h14H,5-8H2,1-4H3,(H,15,16,19).
What are the key properties of tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate?
tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate has a molecular weight of 282.34 g/mol, XLogP of 0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate is sourced from PubChem (CID 118994114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).