methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate

C17H23NO3 — CID 10565361

IUPACmethyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OC)cc2C1CCC
InChIInChI=1S/C17H23NO3/c1-4-6-10-18-15(7-5-2)14-11-12(17(20)21-3)8-9-13(14)16(18)19/h8-9,11,15H,4-7,10H2,1-3H3
InChIKeyNBBAXWKBSPRDAZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate

methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate (PubChem CID 10565361) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate
PubChem CID10565361
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OC)cc2C1CCC
InChIInChI=1S/C17H23NO3/c1-4-6-10-18-15(7-5-2)14-11-12(17(20)21-3)8-9-13(14)16(18)19/h8-9,11,15H,4-7,10H2,1-3H3
InChIKeyNBBAXWKBSPRDAZ-UHFFFAOYSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate?
The IUPAC name of methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate (CID 10565361) is methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate?
The canonical SMILES for methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OC)cc2C1CCC.
What is the InChIKey of methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate?
The InChIKey is NBBAXWKBSPRDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-6-10-18-15(7-5-2)14-11-12(17(20)21-3)8-9-13(14)16(18)19/h8-9,11,15H,4-7,10H2,1-3H3.
What are the key properties of methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate?
methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-1-oxo-3-propyl-3H-isoindole-5-carboxylate is sourced from PubChem (CID 10565361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).