(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate

C17H17NO3 — CID 103999589

IUPAC(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate
SMILESCOc1cccc(COC(=O)c2ccc3c(c2)CNC3)c1
InChIInChI=1S/C17H17NO3/c1-20-16-4-2-3-12(7-16)11-21-17(19)13-5-6-14-9-18-10-15(14)8-13/h2-8,18H,9-11H2,1H3
InChIKeyMHNYLAIMUJRRNG-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.66
Rot. Bonds4

About (3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate

(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate (PubChem CID 103999589) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate
PubChem CID103999589
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate
SMILESCOc1cccc(COC(=O)c2ccc3c(c2)CNC3)c1
InChIInChI=1S/C17H17NO3/c1-20-16-4-2-3-12(7-16)11-21-17(19)13-5-6-14-9-18-10-15(14)8-13/h2-8,18H,9-11H2,1H3
InChIKeyMHNYLAIMUJRRNG-UHFFFAOYSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
CID 60730922
2,3-dihydro-1H-isoindol-5-yl-(3-methoxyphenyl)methanone
CID 116612991
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 42404752
2-(3-methoxyphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609283
(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 17454387
benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
CID 155410093
(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55331142
(3-methoxyphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609310
(3-methoxyphenyl)methyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 16569929
(3-methoxyphenyl)methyl piperazine-1-carboxylate
CID 69142530
(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate
CID 61235590

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate (CID 103999589) is (3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate is COc1cccc(COC(=O)c2ccc3c(c2)CNC3)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate?
The InChIKey is MHNYLAIMUJRRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-16-4-2-3-12(7-16)11-21-17(19)13-5-6-14-9-18-10-15(14)8-13/h2-8,18H,9-11H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate?
(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate is sourced from PubChem (CID 103999589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).