(2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid

C18H22N2O5 — CID 129468641

IUPAC(2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
SMILESCc1cccc(N2C[C@H](C(=O)N3CCO[C@H](C(=O)O)C3)CC2=O)c1C
InChIInChI=1S/C18H22N2O5/c1-11-4-3-5-14(12(11)2)20-9-13(8-16(20)21)17(22)19-6-7-25-15(10-19)18(23)24/h3-5,13,15H,6-10H2,1-2H3,(H,23,24)/t13-,15+/m1/s1
InChIKeyIUXNHLYVQLJLRA-HIFRSBDPSA-N
MW346.38 g/mol
LogP0.97
Rot. Bonds3

About (2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid

(2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid (PubChem CID 129468641) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
PubChem CID129468641
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
SMILESCc1cccc(N2C[C@H](C(=O)N3CCO[C@H](C(=O)O)C3)CC2=O)c1C
InChIInChI=1S/C18H22N2O5/c1-11-4-3-5-14(12(11)2)20-9-13(8-16(20)21)17(22)19-6-7-25-15(10-19)18(23)24/h3-5,13,15H,6-10H2,1-2H3,(H,23,24)/t13-,15+/m1/s1
InChIKeyIUXNHLYVQLJLRA-HIFRSBDPSA-N
XLogP0.97
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid with MolForge

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Related Compounds

(4R)-1-(2,3-dimethylphenyl)-4-[(2R)-2-methylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 37033772
(2R)-4-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 129469151
(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
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 126794386
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 46557552
6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137380
(4S)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 8548976
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 119638157
(4R)-4-[(1S,5S,7S)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 124864115
1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid (CID 129468641) is (2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid is Cc1cccc(N2C[C@H](C(=O)N3CCO[C@H](C(=O)O)C3)CC2=O)c1C.
What is the InChIKey of (2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid?
The InChIKey is IUXNHLYVQLJLRA-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11-4-3-5-14(12(11)2)20-9-13(8-16(20)21)17(22)19-6-7-25-15(10-19)18(23)24/h3-5,13,15H,6-10H2,1-2H3,(H,23,24)/t13-,15+/m1/s1.
What are the key properties of (2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid?
(2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 129468641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).