tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate

C16H22O2 — CID 143587790

IUPACtert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CCC2C
InChIInChI=1S/C16H22O2/c1-10-6-7-13-11(2)14(9-8-12(10)13)15(17)18-16(3,4)5/h8-10H,6-7H2,1-5H3
InChIKeyXSIVTFCQBPNVKF-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.00
Rot. Bonds1

About tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 143587790) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID143587790
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nametert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CCC2C
InChIInChI=1S/C16H22O2/c1-10-6-7-13-11(2)14(9-8-12(10)13)15(17)18-16(3,4)5/h8-10H,6-7H2,1-5H3
InChIKeyXSIVTFCQBPNVKF-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (1S)-4-methyl-1-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 70321289
tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 70309696
2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid
CID 91384926
5-methyl-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 69274142
methyl 7-[[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59764186
7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 56951103
tert-butyl 2-methyl-3-propanoylbenzoate
CID 67707959
tert-butyl (3R)-3-amino-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate
CID 125458865
tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 158828745
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
ethyl 5-methyl-7-[[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 69272886
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate (CID 143587790) is tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CCC2C.
What is the InChIKey of tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is XSIVTFCQBPNVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-10-6-7-13-11(2)14(9-8-12(10)13)15(17)18-16(3,4)5/h8-10H,6-7H2,1-5H3.
What are the key properties of tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-dimethyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 143587790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).