2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid

C8H15NO4 — CID 71589116

IUPAC2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid
SMILESCN1[C@H](CC(=O)O)C[C@@H](O)[C@@H]1CO
InChIInChI=1S/C8H15NO4/c1-9-5(3-8(12)13)2-7(11)6(9)4-10/h5-7,10-11H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m0/s1
InChIKeyOFWAFISULFMYMP-LYFYHCNISA-N
MW189.21 g/mol
LogP-1.11
Rot. Bonds3

About 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid

2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid (PubChem CID 71589116) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid
PubChem CID71589116
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid
SMILESCN1[C@H](CC(=O)O)C[C@@H](O)[C@@H]1CO
InChIInChI=1S/C8H15NO4/c1-9-5(3-8(12)13)2-7(11)6(9)4-10/h5-7,10-11H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m0/s1
InChIKeyOFWAFISULFMYMP-LYFYHCNISA-N
XLogP-1.11
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethyl-pyrrolidin-1-ium-2-yl]acetic acid
CID 71589114
2-[3-Fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid
CID 123579712
2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid
CID 71589115
2-[4-Hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid
CID 78123265
ethyl (2R)-2-hydroxy-2-[(2R,4R,5R)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate
CID 134963911
2-[4-Hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid
CID 124011373
2-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]acetic acid
CID 134233428
ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate
CID 101447735

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid (CID 71589116) is 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid is CN1[C@H](CC(=O)O)C[C@@H](O)[C@@H]1CO.
What is the InChIKey of 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is OFWAFISULFMYMP-LYFYHCNISA-N. The full InChI is InChI=1S/C8H15NO4/c1-9-5(3-8(12)13)2-7(11)6(9)4-10/h5-7,10-11H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m0/s1.
What are the key properties of 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid?
2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 189.21 g/mol, XLogP of -1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 71589116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).