methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate

C7H11NO3 — CID 124705892

IUPACmethyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N[C@H]1C
InChIInChI=1S/C7H11NO3/c1-4-5(7(10)11-2)3-6(9)8-4/h4-5H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
InChIKeyZHHIBQRHORGISB-CRCLSJGQSA-N
MW157.17 g/mol
LogP-0.32
Rot. Bonds1

About methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate

methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 124705892) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate
PubChem CID124705892
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N[C@H]1C
InChIInChI=1S/C7H11NO3/c1-4-5(7(10)11-2)3-6(9)8-4/h4-5H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
InChIKeyZHHIBQRHORGISB-CRCLSJGQSA-N
XLogP-0.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 175573058
ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate
CID 125042037
(4R,5S)-4,5-dimethylpyrrolidin-2-one;methanol
CID 159095548
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 12561750
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2-methylazetidine-3-carboxylate;hydrochloride
CID 118796246
(5S,6S)-5-hydroxy-6-methylpiperidin-2-one
CID 86335302
methyl 2,6-dioxo-1,3-diazinane-4-carboxylate
CID 574666

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate (CID 124705892) is methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1CC(=O)N[C@H]1C.
What is the InChIKey of methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZHHIBQRHORGISB-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H11NO3/c1-4-5(7(10)11-2)3-6(9)8-4/h4-5H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1.
What are the key properties of methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate?
methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 157.17 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124705892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).