6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C21H26N2O4 — CID 119137380

IUPAC6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cccc(N2CC(C(=O)N3CCC4(CC3)CC4C(=O)O)CC2=O)c1C
InChIInChI=1S/C21H26N2O4/c1-13-4-3-5-17(14(13)2)23-12-15(10-18(23)24)19(25)22-8-6-21(7-9-22)11-16(21)20(26)27/h3-5,15-16H,6-12H2,1-2H3,(H,26,27)
InChIKeyDKCJBCNVWGCRIC-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.37
Rot. Bonds3

About 6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119137380) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119137380
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cccc(N2CC(C(=O)N3CCC4(CC3)CC4C(=O)O)CC2=O)c1C
InChIInChI=1S/C21H26N2O4/c1-13-4-3-5-17(14(13)2)23-12-15(10-18(23)24)19(25)22-8-6-21(7-9-22)11-16(21)20(26)27/h3-5,15-16H,6-12H2,1-2H3,(H,26,27)
InChIKeyDKCJBCNVWGCRIC-UHFFFAOYSA-N
XLogP2.37
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119136682
6-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137349
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 46557552
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
(4S)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 8548976
(2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 129468641
(4R)-1-(2,3-dimethylphenyl)-4-[(2R)-2-methylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 37033772
1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533644
1-(2,3-dimethylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 42930463
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17310631

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119137380) is 6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1cccc(N2CC(C(=O)N3CCC4(CC3)CC4C(=O)O)CC2=O)c1C.
What is the InChIKey of 6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is DKCJBCNVWGCRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-4-3-5-17(14(13)2)23-12-15(10-18(23)24)19(25)22-8-6-21(7-9-22)11-16(21)20(26)27/h3-5,15-16H,6-12H2,1-2H3,(H,26,27).
What are the key properties of 6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119137380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).