tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate

C14H17NO3 — CID 163719423

IUPACtert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
SMILESCc1ccc2c(c1)C(=O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H17NO3/c1-9-5-6-10-8-15(12(16)11(10)7-9)13(17)18-14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyKQFKMVXYVDUXAU-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.89
Rot. Bonds

About tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 163719423) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
PubChem CID163719423
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
SMILESCc1ccc2c(c1)C(=O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H17NO3/c1-9-5-6-10-8-15(12(16)11(10)7-9)13(17)18-14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyKQFKMVXYVDUXAU-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate
CID 129205370
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
CID 67232440
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478
tert-butyl 5-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677407
tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 129073558
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 167136546
ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate
CID 178110042
tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 12967141
tert-butyl 6-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-3-carboxylate
CID 91268486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate (CID 163719423) is tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate is Cc1ccc2c(c1)C(=O)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is KQFKMVXYVDUXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-5-6-10-8-15(12(16)11(10)7-9)13(17)18-14(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 163719423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).