2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid

C14H17NO4 — CID 2755967

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2=CC=CC=C2C1C(=O)O
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)
InChIKeyBBMCBMREDOQCDU-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.00
Rot. Bonds3

About 2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid

2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid (PubChem CID 2755967) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid
PubChem CID2755967
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2=CC=CC=C2C1C(=O)O
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)
InChIKeyBBMCBMREDOQCDU-UHFFFAOYSA-N
XLogP2.00
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity374

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088
(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid
CID 2755953
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 11010409
1-{[(3S)-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-proline
CID 11909184
1-Acetyl-2-phenylpyrrolidine-2-carboxylic acid
CID 3809436
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
2,3-Dihydro-1H-isoindole-1-carboxylic acid
CID 13381369
2-(((Tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 571805
2-[2-[(1-Carboxy-3-phenylpropyl)amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 44301552
(1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 54468999
(1S)-2-[(Z)-octadec-9-enoyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 145969514
(1R)-2-[(Z)-octadec-9-enoyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 145970628

Frequently Asked Questions

What is the IUPAC name of 2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid (CID 2755967) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid.
What is the SMILES notation for 2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid is CC(C)(C)OC(=O)N1CC2=CC=CC=C2C1C(=O)O.
What is the InChIKey of 2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The InChIKey is BBMCBMREDOQCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 2755967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).