2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid

C15H17NO4 — CID 136556441

IUPAC2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOC1CC(C(=O)N2Cc3ccc(C(=O)O)cc3C2)C1
InChIInChI=1S/C15H17NO4/c1-20-13-5-11(6-13)14(17)16-7-10-3-2-9(15(18)19)4-12(10)8-16/h2-4,11,13H,5-8H2,1H3,(H,18,19)
InChIKeyVXTMECAJUISQFQ-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.65
Rot. Bonds3

About 2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 136556441) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID136556441
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOC1CC(C(=O)N2Cc3ccc(C(=O)O)cc3C2)C1
InChIInChI=1S/C15H17NO4/c1-20-13-5-11(6-13)14(17)16-7-10-3-2-9(15(18)19)4-12(10)8-16/h2-4,11,13H,5-8H2,1H3,(H,18,19)
InChIKeyVXTMECAJUISQFQ-UHFFFAOYSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997148
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-(2-methylcyclopentanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107175900
2-(2-methyloxolane-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997295
2-[(2-methylcyclopropyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999798
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 114824570
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997209
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130
2-(2-amino-3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999397
2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106113610

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 136556441) is 2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid is COC1CC(C(=O)N2Cc3ccc(C(=O)O)cc3C2)C1.
What is the InChIKey of 2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is VXTMECAJUISQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-20-13-5-11(6-13)14(17)16-7-10-3-2-9(15(18)19)4-12(10)8-16/h2-4,11,13H,5-8H2,1H3,(H,18,19).
What are the key properties of 2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 136556441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).