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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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).