1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid

C14H19NO3 — CID 90319609

IUPAC1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCC(CO)(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-11-7-8-14(10-16,13(17)18)15(11)9-12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3,(H,17,18)
InChIKeyIJXQQMVODOIZTH-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.49
Rot. Bonds4

About 1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid

1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 90319609) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid
PubChem CID90319609
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCC(CO)(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-11-7-8-14(10-16,13(17)18)15(11)9-12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3,(H,17,18)
InChIKeyIJXQQMVODOIZTH-UHFFFAOYSA-N
XLogP1.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
(2R)-1-benzyl-2-ethyl-4-oxopyrrolidine-2-carboxylic acid
CID 67741255
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate
CID 10707427
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-2-hydroxyethanone
CID 23405849
(2R)-1,2-dibenzyl-4-oxoazetidine-2-carboxylic acid
CID 86338341
(1-benzyl-6-methylpiperidin-3-yl)methanol
CID 22106848
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
1-amino-N-(1-benzyl-5-methylpyrrolidin-3-yl)cyclopropane-1-carboxamide;dihydrochloride
CID 119895468
8-benzyl-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 91101325
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)propan-1-one
CID 110393858

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid (CID 90319609) is 1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid is CC1CCC(CO)(C(=O)O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is IJXQQMVODOIZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-7-8-14(10-16,13(17)18)15(11)9-12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3,(H,17,18).
What are the key properties of 1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid?
1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90319609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).