(2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid

C11H21NO5 — CID 166677024

IUPAC(2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(O)N1C[C@@](C)(O)C[C@H]1C(=O)O
InChIInChI=1S/C11H21NO5/c1-10(2,3)17-9(15)12-6-11(4,16)5-7(12)8(13)14/h7,9,15-16H,5-6H2,1-4H3,(H,13,14)/t7-,9?,11-/m0/s1
InChIKeyQMHXSTZFFYLAKO-MZFLBZIZSA-N
MW247.29 g/mol
LogP-0.01
Rot. Bonds3

About (2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 166677024) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid
PubChem CID166677024
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name(2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(O)N1C[C@@](C)(O)C[C@H]1C(=O)O
InChIInChI=1S/C11H21NO5/c1-10(2,3)17-9(15)12-6-11(4,16)5-7(12)8(13)14/h7,9,15-16H,5-6H2,1-4H3,(H,13,14)/t7-,9?,11-/m0/s1
InChIKeyQMHXSTZFFYLAKO-MZFLBZIZSA-N
XLogP-0.01
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid (CID 166677024) is (2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(O)N1C[C@@](C)(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is QMHXSTZFFYLAKO-MZFLBZIZSA-N. The full InChI is InChI=1S/C11H21NO5/c1-10(2,3)17-9(15)12-6-11(4,16)5-7(12)8(13)14/h7,9,15-16H,5-6H2,1-4H3,(H,13,14)/t7-,9?,11-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166677024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).