(2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H20N2O6 — CID 64712728

IUPAC(2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)CCCN(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H20N2O6/c1-13(5-3-4-10(16)20-2)12(19)14-7-8(15)6-9(14)11(17)18/h8-9,15H,3-7H2,1-2H3,(H,17,18)/t8-,9-/m0/s1
InChIKeyDWGLLWSKMCPFHS-IUCAKERBSA-N
MW288.30 g/mol
LogP-0.49
Rot. Bonds5

About (2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 64712728) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID64712728
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name(2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)CCCN(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H20N2O6/c1-13(5-3-4-10(16)20-2)12(19)14-7-8(15)6-9(14)11(17)18/h8-9,15H,3-7H2,1-2H3,(H,17,18)/t8-,9-/m0/s1
InChIKeyDWGLLWSKMCPFHS-IUCAKERBSA-N
XLogP-0.49
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184805
(2R,4R)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999862
4-hydroxy-1-[2-methoxyethyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61428576
(2S,4S)-4-hydroxy-1-[methyl(2-methylsulfonylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79865146
(2S)-1-[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 54998325
(2S,4R)-1-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841664
(2S,4R)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841662
(2S,4S)-1-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714645
(2S,4R)-1-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 55260171
(2S)-1-[cyclopentylmethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63657175
4-hydroxy-1-[methyl(2-phenylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 65487736
(2S)-4-hydroxy-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61440062

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 64712728) is (2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid is COC(=O)CCCN(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DWGLLWSKMCPFHS-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-13(5-3-4-10(16)20-2)12(19)14-7-8(15)6-9(14)11(17)18/h8-9,15H,3-7H2,1-2H3,(H,17,18)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64712728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).