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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Related Compounds

1-((Tert-butoxy)carbonyl)-8-oxa-1-azaspiro(4.5)decane-3-carboxylic acid
CID 137943265
methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate
CID 123364296
3-Fluoro-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119259679
1-(2,2,2-Trifluoroacetyl)-8-oxa-1-azaspiro[4.5]decane-3-carboxylic acid
CID 165918628
1-[3-(Oxan-4-yl)propanoyl]pyrrolidine-3-carboxylic acid hydrochloride
CID 120081142
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylicacid,trans
CID 12150381
3-[2-(3-Methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid
CID 20614644
3-[2-(2-Methoxy-2-oxoethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid
CID 20614645
4-(2-Methylpropyl)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 57880999
1-Butyl-4-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 57881023
methyl 2-[(3S)-5-hydroxy-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]acetate
CID 58813119
1-Butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid
CID 66911400

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).