methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate

C15H17NO5 — CID 2909343

IUPACmethyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)C3CCCCC3C2=O)o1
InChIInChI=1S/C15H17NO5/c1-20-15(19)12-7-6-9(21-12)8-16-13(17)10-4-2-3-5-11(10)14(16)18/h6-7,10-11H,2-5,8H2,1H3
InChIKeyDLCVRBKLVKDPFR-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.74
Rot. Bonds3

About methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate

methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate (PubChem CID 2909343) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate
PubChem CID2909343
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)C3CCCCC3C2=O)o1
InChIInChI=1S/C15H17NO5/c1-20-15(19)12-7-6-9(21-12)8-16-13(17)10-4-2-3-5-11(10)14(16)18/h6-7,10-11H,2-5,8H2,1H3
InChIKeyDLCVRBKLVKDPFR-UHFFFAOYSA-N
XLogP1.74
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-Isopropyl-phenoxymethyl)-furan-2-yl]-pyrrolidin-1-yl-methanone
CID 717029
[5-(3,4-Dimethyl-phenoxymethyl)-furan-2-yl]-pyrrolidin-1-yl-methanone
CID 1084328
[5-(4-Propyl-phenoxymethyl)-furan-2-yl]-pyrrolidin-1-yl-methanone
CID 1091762
Methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-carboxylate
CID 2628319
Ethyl 5-{[({2-[(2,2,2-trifluoroethoxy)carbonyl]cyclohexyl}carbonyl)amino]methyl}-2-furoate
CID 3241365
3-(1,3-Dioxoisoindolin-2-yl)propyl furan-2-carboxylate
CID 654490
2-(1,3-Dioxoisoindolin-2-yl)ethyl benzofuran-2-carboxylate
CID 730704
(1,3-Dioxoisoindol-2-yl)methyl furan-2-carboxylate
CID 892962
(3,3-Dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490934
Methyl 5-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]furan-2-carboxylate
CID 2997863
(1,3-Dioxoisoindol-2-yl)methyl 5-methylfuran-2-carboxylate
CID 16604811
Furan-2-carboxylic acid 2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-ethyl ester
CID 730696

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate (CID 2909343) is methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)C3CCCCC3C2=O)o1.
What is the InChIKey of methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate?
The InChIKey is DLCVRBKLVKDPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-20-15(19)12-7-6-9(21-12)8-16-13(17)10-4-2-3-5-11(10)14(16)18/h6-7,10-11H,2-5,8H2,1H3.
What are the key properties of methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate?
methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 2909343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).