tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate

C14H23N3O4 — CID 138020374

IUPACtert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCCN1C(=O)C2CN(C(=O)OC(C)(C)C)CCCN2C1=O
InChIInChI=1S/C14H23N3O4/c1-5-16-11(18)10-9-15(13(20)21-14(2,3)4)7-6-8-17(10)12(16)19/h10H,5-9H2,1-4H3
InChIKeyMGCAYNWOUNNGMU-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.28
Rot. Bonds1

About tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate

tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate (PubChem CID 138020374) has the molecular formula C14H23N3O4 and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate
PubChem CID138020374
Molecular FormulaC14H23N3O4
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Nametert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCCN1C(=O)C2CN(C(=O)OC(C)(C)C)CCCN2C1=O
InChIInChI=1S/C14H23N3O4/c1-5-16-11(18)10-9-15(13(20)21-14(2,3)4)7-6-8-17(10)12(16)19/h10H,5-9H2,1-4H3
InChIKeyMGCAYNWOUNNGMU-UHFFFAOYSA-N
XLogP1.28
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525644
tert-butyl 3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 118114997
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
tert-butyl 1,3-dioxo-2-[(1R,2S)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 67300259
tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 140565652
tert-butyl 3-amino-4-oxoazepane-1-carboxylate
CID 75355418
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate (CID 138020374) is tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate is CCN1C(=O)C2CN(C(=O)OC(C)(C)C)CCCN2C1=O.
What is the InChIKey of tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate?
The InChIKey is MGCAYNWOUNNGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-5-16-11(18)10-9-15(13(20)21-14(2,3)4)7-6-8-17(10)12(16)19/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate?
tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate is sourced from PubChem (CID 138020374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).