1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate

C15H18NO4- — CID 91666171

IUPAC1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
SMILESCC1c2ccc(C(=O)[O-])cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO4/c1-9-12-6-5-10(13(17)18)7-11(12)8-16(9)14(19)20-15(2,3)4/h5-7,9H,8H2,1-4H3,(H,17,18)/p-1
InChIKeyNRJQVCKCCUTSEW-UHFFFAOYSA-M
MW276.31 g/mol
LogP1.86
Rot. Bonds1

About 1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate

1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate (PubChem CID 91666171) has the molecular formula C15H18NO4- and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Name1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
PubChem CID91666171
Molecular FormulaC15H18NO4-
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
SMILESCC1c2ccc(C(=O)[O-])cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO4/c1-9-12-6-5-10(13(17)18)7-11(12)8-16(9)14(19)20-15(2,3)4/h5-7,9H,8H2,1-4H3,(H,17,18)/p-1
InChIKeyNRJQVCKCCUTSEW-UHFFFAOYSA-M
XLogP1.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 146473623
tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205461
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 178142085
tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171086813
tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164531354
tert-butyl 2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5R)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5S)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;methyl thiohypofluorite
CID 162110920
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate
CID 129205358
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate
CID 145332122

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of 1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate (CID 91666171) is 1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for 1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for 1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate is CC1c2ccc(C(=O)[O-])cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is NRJQVCKCCUTSEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO4/c1-9-12-6-5-10(13(17)18)7-11(12)8-16(9)14(19)20-15(2,3)4/h5-7,9H,8H2,1-4H3,(H,17,18)/p-1.
What are the key properties of 1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate?
1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 91666171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).