methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate

C14H25NO5 — CID 58921795

IUPACmethyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H](C)C(C)C)NC(=O)[C@H](CCO)[C@]1(C)O
InChIInChI=1S/C14H25NO5/c1-8(2)9(3)14(12(18)20-5)13(4,19)10(6-7-16)11(17)15-14/h8-10,16,19H,6-7H2,1-5H3,(H,15,17)/t9-,10-,13-,14-/m0/s1
InChIKeyAGQCVDAMFVYAQF-NUZBWSBOSA-N
MW287.36 g/mol
LogP0.07
Rot. Bonds5

About methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate

methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 58921795) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate
PubChem CID58921795
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Namemethyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H](C)C(C)C)NC(=O)[C@H](CCO)[C@]1(C)O
InChIInChI=1S/C14H25NO5/c1-8(2)9(3)14(12(18)20-5)13(4,19)10(6-7-16)11(17)15-14/h8-10,16,19H,6-7H2,1-5H3,(H,15,17)/t9-,10-,13-,14-/m0/s1
InChIKeyAGQCVDAMFVYAQF-NUZBWSBOSA-N
XLogP0.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate (CID 58921795) is methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@]1([C@@H](C)C(C)C)NC(=O)[C@H](CCO)[C@]1(C)O.
What is the InChIKey of methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is AGQCVDAMFVYAQF-NUZBWSBOSA-N. The full InChI is InChI=1S/C14H25NO5/c1-8(2)9(3)14(12(18)20-5)13(4,19)10(6-7-16)11(17)15-14/h8-10,16,19H,6-7H2,1-5H3,(H,15,17)/t9-,10-,13-,14-/m0/s1.
What are the key properties of methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 58921795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).