3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate

C13H17NO4 — CID 22902220

IUPAC3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate
SMILESCCOC(=O)C12C=CC=CC1CN(C(=O)OC)C2
InChIInChI=1S/C13H17NO4/c1-3-18-11(15)13-7-5-4-6-10(13)8-14(9-13)12(16)17-2/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNAYQRLNNSKVKTR-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.36
Rot. Bonds2

About 3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate

3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate (PubChem CID 22902220) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate.

Molecular Properties

Compound Name3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate
PubChem CID22902220
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate
SMILESCCOC(=O)C12C=CC=CC1CN(C(=O)OC)C2
InChIInChI=1S/C13H17NO4/c1-3-18-11(15)13-7-5-4-6-10(13)8-14(9-13)12(16)17-2/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNAYQRLNNSKVKTR-UHFFFAOYSA-N
XLogP1.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid
CID 22902202
3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate
CID 22902224
8-Azabicyclo[4.3.0]nona-2,4-diene-1,8-dicarboxylic acid 8-methyl ester
CID 54525274
(3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
CID 67726990
(7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
CID 67726991
(3aS,7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
CID 67727584
(7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
CID 67727585
(3aS,7aS)-3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid
CID 140056455
(3aR,7aR)-3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid
CID 140056457
1-O-tert-butyl 3-O-methyl (3R,4R)-4-[(E)-prop-1-enyl]pyrrolidine-1,3-dicarboxylate;cyclohexa-1,3-diene
CID 143563459
ethyl 2-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-1-carboxylate
CID 169784488

Frequently Asked Questions

What is the IUPAC name of 3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate?
The IUPAC name of 3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate (CID 22902220) is 3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate.
What is the SMILES notation for 3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate?
The canonical SMILES for 3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate is CCOC(=O)C12C=CC=CC1CN(C(=O)OC)C2.
What is the InChIKey of 3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate?
The InChIKey is NAYQRLNNSKVKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-11(15)13-7-5-4-6-10(13)8-14(9-13)12(16)17-2/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate?
3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate is sourced from PubChem (CID 22902220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).