benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate

C14H19NO3 — CID 59273085

IUPACbenzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](O)[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-10-8-13(16)11(2)15(10)14(17)18-9-12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3/t10-,11+,13+/m1/s1
InChIKeyDXBKXSIUUNKHFF-MDZLAQPJSA-N
MW249.31 g/mol
LogP2.17
Rot. Bonds2

About benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate

benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate (PubChem CID 59273085) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
PubChem CID59273085
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](O)[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-10-8-13(16)11(2)15(10)14(17)18-9-12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3/t10-,11+,13+/m1/s1
InChIKeyDXBKXSIUUNKHFF-MDZLAQPJSA-N
XLogP2.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 154622429
benzyl 2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 54133253
benzyl (2S)-2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 57066025
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate
CID 23626155
2-(hydroxymethyl)-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 175740726
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate (CID 59273085) is benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](O)[C@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate?
The InChIKey is DXBKXSIUUNKHFF-MDZLAQPJSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-8-13(16)11(2)15(10)14(17)18-9-12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3/t10-,11+,13+/m1/s1.
What are the key properties of benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate?
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59273085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).