methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride

C6H12ClNO3 — CID 10866959

IUPACmethyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[NH2+]1.[Cl-]
InChIInChI=1S/C6H11NO3.ClH/c1-10-6(9)5-2-4(8)3-7-5;/h4-5,7-8H,2-3H2,1H3;1H/t4-,5+;/m1./s1
InChIKeyKLGSHNXEUZOKHH-JBUOLDKXSA-N
MW181.62 g/mol
LogP-5.14
Rot. Bonds1

About methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride

methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride (PubChem CID 10866959) has the molecular formula C6H12ClNO3 and a molecular weight of 181.62 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride
PubChem CID10866959
Molecular FormulaC6H12ClNO3
Molecular Weight181.62 g/mol
Exact Mass181.05
IUPAC Namemethyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[NH2+]1.[Cl-]
InChIInChI=1S/C6H11NO3.ClH/c1-10-6(9)5-2-4(8)3-7-5;/h4-5,7-8H,2-3H2,1H3;1H/t4-,5+;/m1./s1
InChIKeyKLGSHNXEUZOKHH-JBUOLDKXSA-N
XLogP-5.14
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 5-5.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 6992701
(2R,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylic acid
CID 23248560
methyl (2S)-pyrrolidin-1-ium-2-carboxylate chloride
CID 10877481
methyl (4R)-1,3-thiazolidin-3-ium-4-carboxylate chloride
CID 110191333
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate
CID 92523864
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride?
The IUPAC name of methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride (CID 10866959) is methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride.
What is the SMILES notation for methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride?
The canonical SMILES for methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride is COC(=O)[C@@H]1C[C@@H](O)C[NH2+]1.[Cl-].
What is the InChIKey of methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride?
The InChIKey is KLGSHNXEUZOKHH-JBUOLDKXSA-N. The full InChI is InChI=1S/C6H11NO3.ClH/c1-10-6(9)5-2-4(8)3-7-5;/h4-5,7-8H,2-3H2,1H3;1H/t4-,5+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride?
methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride has a molecular weight of 181.62 g/mol, XLogP of -5.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate chloride is sourced from PubChem (CID 10866959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).