tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate

C18H18N2O3 — CID 175771501

IUPACtert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccccc2C1c1ccncc1
InChIInChI=1S/C18H18N2O3/c1-18(2,3)23-17(22)20-15(12-8-10-19-11-9-12)13-6-4-5-7-14(13)16(20)21/h4-11,15H,1-3H3
InChIKeyVIIDQMMAZPPMRN-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.56
Rot. Bonds1

About tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate

tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate (PubChem CID 175771501) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate
PubChem CID175771501
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nametert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccccc2C1c1ccncc1
InChIInChI=1S/C18H18N2O3/c1-18(2,3)23-17(22)20-15(12-8-10-19-11-9-12)13-6-4-5-7-14(13)16(20)21/h4-11,15H,1-3H3
InChIKeyVIIDQMMAZPPMRN-UHFFFAOYSA-N
XLogP3.56
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 141389257
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CID 135003860
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tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579660
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
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CID 100928046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate (CID 175771501) is tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)c2ccccc2C1c1ccncc1.
What is the InChIKey of tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate?
The InChIKey is VIIDQMMAZPPMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-18(2,3)23-17(22)20-15(12-8-10-19-11-9-12)13-6-4-5-7-14(13)16(20)21/h4-11,15H,1-3H3.
What are the key properties of tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate?
tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate is sourced from PubChem (CID 175771501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).