methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate

C13H23NO4 — CID 71154542

IUPACmethyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C(C)C)[C@](C)(CCO)C1
InChIInChI=1S/C13H23NO4/c1-9(2)11(16)14-8-10(12(17)18-4)7-13(14,3)5-6-15/h9-10,15H,5-8H2,1-4H3/t10-,13+/m0/s1
InChIKeyHHRJZZFBWBPXMK-GXFFZTMASA-N
MW257.33 g/mol
LogP0.81
Rot. Bonds4

About methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate

methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate (PubChem CID 71154542) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate
PubChem CID71154542
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C(C)C)[C@](C)(CCO)C1
InChIInChI=1S/C13H23NO4/c1-9(2)11(16)14-8-10(12(17)18-4)7-13(14,3)5-6-15/h9-10,15H,5-8H2,1-4H3/t10-,13+/m0/s1
InChIKeyHHRJZZFBWBPXMK-GXFFZTMASA-N
XLogP0.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate (CID 71154542) is methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(=O)C(C)C)[C@](C)(CCO)C1.
What is the InChIKey of methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate?
The InChIKey is HHRJZZFBWBPXMK-GXFFZTMASA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)11(16)14-8-10(12(17)18-4)7-13(14,3)5-6-15/h9-10,15H,5-8H2,1-4H3/t10-,13+/m0/s1.
What are the key properties of methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate?
methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 71154542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).