methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate

C14H17NO4 — CID 175436152

IUPACmethyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate
SMILESCCCC(=O)N1C(O)c2ccccc2C1C(=O)OC
InChIInChI=1S/C14H17NO4/c1-3-6-11(16)15-12(14(18)19-2)9-7-4-5-8-10(9)13(15)17/h4-5,7-8,12-13,17H,3,6H2,1-2H3
InChIKeyUNWQFCZIUNODQM-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate

methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate (PubChem CID 175436152) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate
PubChem CID175436152
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate
SMILESCCCC(=O)N1C(O)c2ccccc2C1C(=O)OC
InChIInChI=1S/C14H17NO4/c1-3-6-11(16)15-12(14(18)19-2)9-7-4-5-8-10(9)13(15)17/h4-5,7-8,12-13,17H,3,6H2,1-2H3
InChIKeyUNWQFCZIUNODQM-UHFFFAOYSA-N
XLogP1.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate?
The IUPAC name of methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate (CID 175436152) is methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate.
What is the SMILES notation for methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate?
The canonical SMILES for methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate is CCCC(=O)N1C(O)c2ccccc2C1C(=O)OC.
What is the InChIKey of methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate?
The InChIKey is UNWQFCZIUNODQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-6-11(16)15-12(14(18)19-2)9-7-4-5-8-10(9)13(15)17/h4-5,7-8,12-13,17H,3,6H2,1-2H3.
What are the key properties of methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate?
methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butanoyl-3-hydroxy-1,3-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 175436152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).