benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate

C18H25NO5 — CID 73294392

IUPACbenzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)OCC[C@H]1CC[C@@H](CCO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO5/c1-14(21)23-12-10-17-8-7-16(9-11-20)19(17)18(22)24-13-15-5-3-2-4-6-15/h2-6,16-17,20H,7-13H2,1H3/t16-,17+/m0/s1
InChIKeyXSUHGIYIKUYSSY-DLBZAZTESA-N
MW335.40 g/mol
LogP2.49
Rot. Bonds7

About benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate

benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 73294392) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID73294392
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namebenzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)OCC[C@H]1CC[C@@H](CCO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO5/c1-14(21)23-12-10-17-8-7-16(9-11-20)19(17)18(22)24-13-15-5-3-2-4-6-15/h2-6,16-17,20H,7-13H2,1H3/t16-,17+/m0/s1
InChIKeyXSUHGIYIKUYSSY-DLBZAZTESA-N
XLogP2.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 131865074
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
CID 11493240
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
benzyl 2-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130152760
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate (CID 73294392) is benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate is CC(=O)OCC[C@H]1CC[C@@H](CCO)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is XSUHGIYIKUYSSY-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25NO5/c1-14(21)23-12-10-17-8-7-16(9-11-20)19(17)18(22)24-13-15-5-3-2-4-6-15/h2-6,16-17,20H,7-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 73294392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).