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481704-21-6 molecular structure
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methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride

ChemBase ID: 78238
Molecular Formular: C6H12ClNO3
Molecular Mass: 181.61738
Monoisotopic Mass: 181.05057093
SMILES and InChIs

SMILES:
N1C[C@H](O)C[C@@H]1C(=O)OC.Cl
Canonical SMILES:
COC(=O)[C@H]1C[C@H](CN1)O.Cl
InChI:
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
InChIKey:
KLGSHNXEUZOKHH-TYSVMGFPSA-N

Cite this record

CBID:78238 http://www.chembase.cn/molecule-78238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
IUPAC Traditional name
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
Synonyms
(2R,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride
trans-4-Hydroxy-D-proline methyl ester hydrochloride
(2R,4S)-4-Hydroxy-2-(methoxycarbonyl)pyrrolidine hydrochloride
Methyl (2R,4S)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
(2R,4R)-4-Hydroxy-2-(methoxycarbonyl)pyrrolidine hydrochloride
cis-4-Hydroxy-D-proline methyl ester hydrochloride
Methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
(2S,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride
CAS Number
481704-21-6
40216-83-9
114676-59-4
MDL Number
MFCD00135747
MFCD00082536
PubChem SID
162043028
PubChem CID
12764090

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.824049  H Acceptors
H Donor LogD (pH = 5.5) -2.3892863 
LogD (pH = 7.4) -1.1908027  Log P -1.098945 
Molar Refractivity 34.1513 cm3 Polarizability 14.034403 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source
Harmful/Irritant/Keep Cold expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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