1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid

C14H17NO4 — CID 175750375

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCc2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)11-8-5-4-6-9(12(16)17)10(8)7-15-11/h4-6,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyMERBJEIGMOFBFC-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.87
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid (PubChem CID 175750375) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
PubChem CID175750375
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCc2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)11-8-5-4-6-9(12(16)17)10(8)7-15-11/h4-6,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyMERBJEIGMOFBFC-UHFFFAOYSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid
CID 21076224
(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 130904182
2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid
CID 142698636
tert-butyl 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylate
CID 165484533
1-(3-phenylpropyl)-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 142794668
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
1-(tert-butylamino)-2,3-dihydro-1H-indene-4-carboxylic acid
CID 105493193
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
3-methyl-2,3-dihydro-1H-indole-7-carboxylic acid
CID 117204169
2-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
CID 117202955
(3R)-3-methyl-2,3-dihydro-1H-indole-7-carboxylic acid
CID 125041401

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid (CID 175750375) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid is CC(C)(C)OC(=O)C1NCc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid?
The InChIKey is MERBJEIGMOFBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)11-8-5-4-6-9(12(16)17)10(8)7-15-11/h4-6,11,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 175750375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).