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

C9H18NO4+ — CID 71589115

IUPAC2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid
SMILESC[N+]1(C)[C@H](CC(=O)O)C[C@@H](O)[C@@H]1CO
InChIInChI=1S/C9H17NO4/c1-10(2)6(4-9(13)14)3-8(12)7(10)5-11/h6-8,11-12H,3-5H2,1-2H3/p+1/t6-,7-,8+/m0/s1
InChIKeySEGYZMIPICVQRA-BIIVOSGPSA-O
MW204.25 g/mol
LogP-0.97
Rot. Bonds3

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

2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid (PubChem CID 71589115) has the molecular formula C9H18NO4+ and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid
PubChem CID71589115
Molecular FormulaC9H18NO4+
Molecular Weight204.25 g/mol
Exact Mass204.12
IUPAC Name2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid
SMILESC[N+]1(C)[C@H](CC(=O)O)C[C@@H](O)[C@@H]1CO
InChIInChI=1S/C9H17NO4/c1-10(2)6(4-9(13)14)3-8(12)7(10)5-11/h6-8,11-12H,3-5H2,1-2H3/p+1/t6-,7-,8+/m0/s1
InChIKeySEGYZMIPICVQRA-BIIVOSGPSA-O
XLogP-0.97
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methyl-pyrrolidin-2-yl]acetic acid
CID 71589116
2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethyl-pyrrolidin-1-ium-2-yl]acetic acid
CID 71589114
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
1-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one
CID 149566609
4-[(2R,3S)-1-hexan-2-yl-3-hydroxypyrrolidin-2-yl]butanoic acid
CID 174164487
4-[(2R,3S)-1-ethyl-3-hydroxypyrrolidin-2-yl]butanoic acid
CID 174164488
(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid
CID 10958850
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)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid (CID 71589115) is 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid is C[N+]1(C)[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)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid?
The InChIKey is SEGYZMIPICVQRA-BIIVOSGPSA-O. The full InChI is InChI=1S/C9H17NO4/c1-10(2)6(4-9(13)14)3-8(12)7(10)5-11/h6-8,11-12H,3-5H2,1-2H3/p+1/t6-,7-,8+/m0/s1.
What are the key properties of 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid?
2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid has a molecular weight of 204.25 g/mol, XLogP of -0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid is sourced from PubChem (CID 71589115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).