2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate

C14H23NO5 — CID 10636875

IUPAC2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)NC(=O)[C@@H](C(=O)OC)[C@@H]1CC(C)C
InChIInChI=1S/C14H23NO5/c1-6-20-13(18)14(4)9(7-8(2)3)10(11(16)15-14)12(17)19-5/h8-10H,6-7H2,1-5H3,(H,15,16)/t9-,10-,14-/m0/s1
InChIKeyWHTVCBIBEZXXMO-BHDSKKPTSA-N
MW285.34 g/mol
LogP0.89
Rot. Bonds5

About 2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate

2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate (PubChem CID 10636875) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate
PubChem CID10636875
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)NC(=O)[C@@H](C(=O)OC)[C@@H]1CC(C)C
InChIInChI=1S/C14H23NO5/c1-6-20-13(18)14(4)9(7-8(2)3)10(11(16)15-14)12(17)19-5/h8-10H,6-7H2,1-5H3,(H,15,16)/t9-,10-,14-/m0/s1
InChIKeyWHTVCBIBEZXXMO-BHDSKKPTSA-N
XLogP0.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate (CID 10636875) is 2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@@]1(C)NC(=O)[C@@H](C(=O)OC)[C@@H]1CC(C)C.
What is the InChIKey of 2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate?
The InChIKey is WHTVCBIBEZXXMO-BHDSKKPTSA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-20-13(18)14(4)9(7-8(2)3)10(11(16)15-14)12(17)19-5/h8-10H,6-7H2,1-5H3,(H,15,16)/t9-,10-,14-/m0/s1.
What are the key properties of 2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl (2S,3S,4S)-2-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 10636875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).