methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate

C13H21NO6 — CID 134859578

IUPACmethyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCCC[C@@H]1C(=O)N[C@@H](C(=O)OC)[C@@]1(O)CC(=O)OC
InChIInChI=1S/C13H21NO6/c1-4-5-6-8-11(16)14-10(12(17)20-3)13(8,18)7-9(15)19-2/h8,10,18H,4-7H2,1-3H3,(H,14,16)/t8-,10+,13-/m1/s1
InChIKeyONDZLJADAZXFNU-DFAYQTQMSA-N
MW287.31 g/mol
LogP-0.24
Rot. Bonds6

About methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate

methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 134859578) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID134859578
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Namemethyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCCC[C@@H]1C(=O)N[C@@H](C(=O)OC)[C@@]1(O)CC(=O)OC
InChIInChI=1S/C13H21NO6/c1-4-5-6-8-11(16)14-10(12(17)20-3)13(8,18)7-9(15)19-2/h8,10,18H,4-7H2,1-3H3,(H,14,16)/t8-,10+,13-/m1/s1
InChIKeyONDZLJADAZXFNU-DFAYQTQMSA-N
XLogP-0.24
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate with MolForge

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Related Compounds

5-[1-(Acetylamino)-3-methylbutyl]-4-(methoxycarbonyl)proline
CID 449200
5-(1-Acetamido-3-methyl-butyl)-4-methoxycarbonyl-pyrrolidine-2-carboxylic acid
CID 503261
(2R,3R,4S)-4-butyl-3-(carboxymethyl)-3-hydroxy-5-oxopyrrolidine-2-carboxylic acid
CID 101576640
(2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 134838840
4-(4-Carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl) pyrrolidine-2-carboxylic acid
CID 164608568
3-(4-Hydroxy-4-methoxycarbonylmethyl-3-methyl-2-oxopyrrolidin-3-yl)propionic acid, methyl ester
CID 613935
methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
CID 57872212
methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
CID 57872222
(2R,3S,4R)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 69134206
methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 69134212
(2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 69135014
methyl (2R,3R,4S)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 69135046

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate (CID 134859578) is methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate is CCCC[C@@H]1C(=O)N[C@@H](C(=O)OC)[C@@]1(O)CC(=O)OC.
What is the InChIKey of methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ONDZLJADAZXFNU-DFAYQTQMSA-N. The full InChI is InChI=1S/C13H21NO6/c1-4-5-6-8-11(16)14-10(12(17)20-3)13(8,18)7-9(15)19-2/h8,10,18H,4-7H2,1-3H3,(H,14,16)/t8-,10+,13-/m1/s1.
What are the key properties of methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 287.31 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 134859578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).