2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H18N2O2 — CID 80563899

IUPAC2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CC1CCNC1
InChIInChI=1S/C13H18N2O2/c16-12-10-3-1-2-4-11(10)13(17)15(12)8-9-5-6-14-7-9/h1-2,9-11,14H,3-8H2
InChIKeyADZIDNCLGZLRII-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.55
Rot. Bonds2

About 2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 80563899) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID80563899
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CC1CCNC1
InChIInChI=1S/C13H18N2O2/c16-12-10-3-1-2-4-11(10)13(17)15(12)8-9-5-6-14-7-9/h1-2,9-11,14H,3-8H2
InChIKeyADZIDNCLGZLRII-UHFFFAOYSA-N
XLogP0.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-(cyclopropylmethyl)-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione
CID 129493814
1-(pyrrolidin-3-ylmethyl)-3H-indol-2-one
CID 82239891
6,6-dimethyl-3-(piperidin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836309
(3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7127018
2-(pyrrolidin-3-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione
CID 80564107
5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one
CID 150515235
4-methyl-1-(pyrrolidin-3-ylmethyl)-3H-quinoxalin-2-one
CID 117030719
2-(pyrrolidin-3-ylmethyl)-2-azaspiro[4.5]decane-1,3-dione
CID 80564005
4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride
CID 154900385
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
4-[[(3R)-pyrrolidin-3-yl]methyl]piperazin-2-one
CID 86323546

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 80563899) is 2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CC1CCNC1.
What is the InChIKey of 2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ADZIDNCLGZLRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-12-10-3-1-2-4-11(10)13(17)15(12)8-9-5-6-14-7-9/h1-2,9-11,14H,3-8H2.
What are the key properties of 2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 234.30 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 80563899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).