(2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid

C9H13NO6 — CID 134838840

IUPAC(2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCO[C@]1(CC(=O)O)[C@H](C)C(=O)N[C@H]1C(=O)O
InChIInChI=1S/C9H13NO6/c1-4-7(13)10-6(8(14)15)9(4,16-2)3-5(11)12/h4,6H,3H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)/t4-,6+,9-/m1/s1
InChIKeyVDZSBDJSCYJFTC-MFCLVGODSA-N
MW231.20 g/mol
LogP-0.93
Rot. Bonds4

About (2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid

(2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 134838840) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is (2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID134838840
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name(2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCO[C@]1(CC(=O)O)[C@H](C)C(=O)N[C@H]1C(=O)O
InChIInChI=1S/C9H13NO6/c1-4-7(13)10-6(8(14)15)9(4,16-2)3-5(11)12/h4,6H,3H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)/t4-,6+,9-/m1/s1
InChIKeyVDZSBDJSCYJFTC-MFCLVGODSA-N
XLogP-0.93
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4S)-4-butyl-3-(carboxymethyl)-3-hydroxy-5-oxopyrrolidine-2-carboxylic acid
CID 101576640
methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 134859578
Diethyl 5-oxo-3-(propan-2-yl)pyrrolidine-2,4-dicarboxylate
CID 290742
5-Oxo-3-(propan-2-yl)pyrrolidine-2,4-dicarboxylic acid
CID 290743
Dimethyl 3-hydroxy-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 140035452
Dimethyl 3-hydroxy-3-methyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 140035533
dimethyl 3-hydroxy-1-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]-3-methyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 140035609
Methyl 3,3-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 156837656
Tert-butyl 4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-2-carboxylate
CID 172367611
3-Hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 175759500
ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate
CID 10518386
ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-2-carboxylate
CID 10965901

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 134838840) is (2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid is CO[C@]1(CC(=O)O)[C@H](C)C(=O)N[C@H]1C(=O)O.
What is the InChIKey of (2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is VDZSBDJSCYJFTC-MFCLVGODSA-N. The full InChI is InChI=1S/C9H13NO6/c1-4-7(13)10-6(8(14)15)9(4,16-2)3-5(11)12/h4,6H,3H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)/t4-,6+,9-/m1/s1.
What are the key properties of (2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 231.20 g/mol, XLogP of -0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134838840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).