dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride

C20H22ClNO5 — CID 18346184

IUPACdibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)[C@@H]1C(O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5.ClH/c22-17-11-12-21(20(24)26-14-16-9-5-2-6-10-16)18(17)19(23)25-13-15-7-3-1-4-8-15;/h1-10,17-18,22H,11-14H2;1H/t17?,18-;/m0./s1
InChIKeyNUQRYAYUQIRWEH-SZOUEMSFSA-N
MW391.85 g/mol
LogP2.92
Rot. Bonds5

About dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride

dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride (PubChem CID 18346184) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
PubChem CID18346184
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Namedibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)[C@@H]1C(O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5.ClH/c22-17-11-12-21(20(24)26-14-16-9-5-2-6-10-16)18(17)19(23)25-13-15-7-3-1-4-8-15;/h1-10,17-18,22H,11-14H2;1H/t17?,18-;/m0./s1
InChIKeyNUQRYAYUQIRWEH-SZOUEMSFSA-N
XLogP2.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
(2S,3R)-3-cyclohexyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 58051374
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
CID 131712678
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
benzyl (2R,3R)-3-hydroxy-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 15399715
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 2-(2-amino-1-hydroxyethyl)azetidine-1-carboxylate
CID 115006762
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride?
The IUPAC name of dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride (CID 18346184) is dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride.
What is the SMILES notation for dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride?
The canonical SMILES for dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)[C@@H]1C(O)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride?
The InChIKey is NUQRYAYUQIRWEH-SZOUEMSFSA-N. The full InChI is InChI=1S/C20H21NO5.ClH/c22-17-11-12-21(20(24)26-14-16-9-5-2-6-10-16)18(17)19(23)25-13-15-7-3-1-4-8-15;/h1-10,17-18,22H,11-14H2;1H/t17?,18-;/m0./s1.
What are the key properties of dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride?
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride has a molecular weight of 391.85 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride is sourced from PubChem (CID 18346184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).