tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate

C20H29N3O4 — CID 177239052

IUPACtert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCCN1CCCN(c2cc3c(cc2OC)CN(C(=O)OC(C)(C)C)C3)C1=O
InChIInChI=1S/C20H29N3O4/c1-6-21-8-7-9-23(18(21)24)16-10-14-12-22(19(25)27-20(2,3)4)13-15(14)11-17(16)26-5/h10-11H,6-9,12-13H2,1-5H3
InChIKeyALRJMYILSOVUAF-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177239052) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID177239052
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCCN1CCCN(c2cc3c(cc2OC)CN(C(=O)OC(C)(C)C)C3)C1=O
InChIInChI=1S/C20H29N3O4/c1-6-21-8-7-9-23(18(21)24)16-10-14-12-22(19(25)27-20(2,3)4)13-15(14)11-17(16)26-5/h10-11H,6-9,12-13H2,1-5H3
InChIKeyALRJMYILSOVUAF-UHFFFAOYSA-N
XLogP3.60
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 177238959
tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 177238824
tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
CID 23558898
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 163817292
tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 167241923
tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 165141588
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 4-[(2-oxo-3-phenyl-1,3-diazinan-1-yl)methyl]piperidine-1-carboxylate
CID 174334692
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 170992602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate (CID 177239052) is tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate is CCN1CCCN(c2cc3c(cc2OC)CN(C(=O)OC(C)(C)C)C3)C1=O.
What is the InChIKey of tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ALRJMYILSOVUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-6-21-8-7-9-23(18(21)24)16-10-14-12-22(19(25)27-20(2,3)4)13-15(14)11-17(16)26-5/h10-11H,6-9,12-13H2,1-5H3.
What are the key properties of tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177239052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).