(2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate

C6H11NO3 — CID 91820332

IUPAC(2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate
SMILESC[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1O
InChIInChI=1S/C6H11NO3/c1-3-2-7-4(5(3)8)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1
InChIKeyCOHFSKKGVFGDFH-YUPRTTJUSA-N
MW145.16 g/mol
LogP-3.32
Rot. Bonds1

About (2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate

(2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate (PubChem CID 91820332) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is (2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate
PubChem CID91820332
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name(2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate
SMILESC[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1O
InChIInChI=1S/C6H11NO3/c1-3-2-7-4(5(3)8)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1
InChIKeyCOHFSKKGVFGDFH-YUPRTTJUSA-N
XLogP-3.32
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-3.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

L-Hydroxyproline
CID 5810
4-Hydroxyproline
CID 825
Cis-4-Hydroxy-L-Proline
CID 440015
Cis-4-Hydroxy-D-Proline
CID 440014
trans-3-hydroxy-L-proline
CID 440575
trans-hydroxy-L-proline
CID 6971053
L-Proline, 4-hydroxy-, cis-
CID 69248
(2R,4S)-4-hydroxypyrrolidine-2-carboxylic acid
CID 440074
(2S,3S)-3-hydroxypyrrolidinium-2-carboxylate
CID 11877126
cis-3-Hydroxy-d-proline
CID 11137200
cis-4-hydroxy-D-proline zwitterion
CID 6971279
4-(Hydroxymethyl)pyrrolidine-2-carboxylic acid
CID 5318294

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate (CID 91820332) is (2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate is C[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1O.
What is the InChIKey of (2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is COHFSKKGVFGDFH-YUPRTTJUSA-N. The full InChI is InChI=1S/C6H11NO3/c1-3-2-7-4(5(3)8)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1.
What are the key properties of (2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate?
(2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 145.16 g/mol, XLogP of -3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-hydroxy-4-methylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 91820332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).