benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate

C14H19NO3 — CID 11747025

IUPACbenzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-11-7-8-13(9-16)15(11)14(17)18-10-12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3/t11-,13+/m1/s1
InChIKeyQAVFWJGXRHPHAM-YPMHNXCESA-N
MW249.31 g/mol
LogP2.17
Rot. Bonds3

About benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate

benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate (PubChem CID 11747025) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate
PubChem CID11747025
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-11-7-8-13(9-16)15(11)14(17)18-10-12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3/t11-,13+/m1/s1
InChIKeyQAVFWJGXRHPHAM-YPMHNXCESA-N
XLogP2.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

Benzyloxycarbonyl-L-proline
CID 101987
1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
(S)-benzyl 2-((S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 14046926
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
Z-D-Prolinol
CID 5314177
benzyl N-((2S)-1-hydroxybutan-2-yl)carbamate
CID 10263004
N-(Carbobenzyloxy)-DL-proline
CID 232388
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate (CID 11747025) is benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate is C[C@@H]1CC[C@@H](CO)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is QAVFWJGXRHPHAM-YPMHNXCESA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-7-8-13(9-16)15(11)14(17)18-10-12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate?
benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11747025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).