tert-butyl 3-oxoindene-1-carboxylate

C14H14O3 — CID 175075744

IUPACtert-butyl 3-oxoindene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC(=O)c2ccccc21
InChIInChI=1S/C14H14O3/c1-14(2,3)17-13(16)11-8-12(15)10-7-5-4-6-9(10)11/h4-8H,1-3H3
InChIKeyNWBLIPWRONEICK-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.61
Rot. Bonds1

About tert-butyl 3-oxoindene-1-carboxylate

tert-butyl 3-oxoindene-1-carboxylate (PubChem CID 175075744) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is tert-butyl 3-oxoindene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxoindene-1-carboxylate
PubChem CID175075744
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Nametert-butyl 3-oxoindene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC(=O)c2ccccc21
InChIInChI=1S/C14H14O3/c1-14(2,3)17-13(16)11-8-12(15)10-7-5-4-6-9(10)11/h4-8H,1-3H3
InChIKeyNWBLIPWRONEICK-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 1,4-dioxonaphthalene-2-carboxylate
CID 134936280
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
CID 162139404
CID 162139404
tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate
CID 71480161
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
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tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11793055
tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate
CID 70080135
tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate
CID 175318145
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxoindene-1-carboxylate?
The IUPAC name of tert-butyl 3-oxoindene-1-carboxylate (CID 175075744) is tert-butyl 3-oxoindene-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxoindene-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxoindene-1-carboxylate is CC(C)(C)OC(=O)C1=CC(=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-oxoindene-1-carboxylate?
The InChIKey is NWBLIPWRONEICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-14(2,3)17-13(16)11-8-12(15)10-7-5-4-6-9(10)11/h4-8H,1-3H3.
What are the key properties of tert-butyl 3-oxoindene-1-carboxylate?
tert-butyl 3-oxoindene-1-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxoindene-1-carboxylate is sourced from PubChem (CID 175075744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).