methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate

C15H17NO2 — CID 118283015

IUPACmethyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate
SMILESC#CC(C)(C)N1Cc2cccc(C(=O)OC)c2C1
InChIInChI=1S/C15H17NO2/c1-5-15(2,3)16-9-11-7-6-8-12(13(11)10-16)14(17)18-4/h1,6-8H,9-10H2,2-4H3
InChIKeyVVBAOAPCDGCINK-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.20
Rot. Bonds2

About methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate

methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate (PubChem CID 118283015) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate
PubChem CID118283015
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namemethyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate
SMILESC#CC(C)(C)N1Cc2cccc(C(=O)OC)c2C1
InChIInChI=1S/C15H17NO2/c1-5-15(2,3)16-9-11-7-6-8-12(13(11)10-16)14(17)18-4/h1,6-8H,9-10H2,2-4H3
InChIKeyVVBAOAPCDGCINK-UHFFFAOYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 153426119
methyl 2-(5-methyl-2-pyridinyl)-1,3-dihydroisoindole-4-carboxylate
CID 160567230
methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate
CID 166420450
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
dimethyl 5,6,7,8-tetrahydronaphthalene-1,7-dicarboxylate
CID 134459821
methyl 6-carbamoylnaphthalene-1-carboxylate
CID 162353459
methyl 9H-xanthene-1-carboxylate
CID 66809757
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024527
methyl 11H-benzo[c][1]benzazepine-1-carboxylate
CID 46889923

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate?
The IUPAC name of methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate (CID 118283015) is methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate?
The canonical SMILES for methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate is C#CC(C)(C)N1Cc2cccc(C(=O)OC)c2C1.
What is the InChIKey of methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate?
The InChIKey is VVBAOAPCDGCINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-5-15(2,3)16-9-11-7-6-8-12(13(11)10-16)14(17)18-4/h1,6-8H,9-10H2,2-4H3.
What are the key properties of methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate?
methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate is sourced from PubChem (CID 118283015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).