(2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid

C13H17NO3 — CID 11658718

IUPAC(2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@H]1CN(Cc2ccccc2)[C@H](C(=O)O)[C@H]1O
InChIInChI=1S/C13H17NO3/c1-9-7-14(11(12(9)15)13(16)17)8-10-5-3-2-4-6-10/h2-6,9,11-12,15H,7-8H2,1H3,(H,16,17)/t9-,11-,12-/m0/s1
InChIKeyXIIMBPYRSNXBEM-DLOVCJGASA-N
MW235.28 g/mol
LogP0.95
Rot. Bonds3

About (2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid

(2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 11658718) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
PubChem CID11658718
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@H]1CN(Cc2ccccc2)[C@H](C(=O)O)[C@H]1O
InChIInChI=1S/C13H17NO3/c1-9-7-14(11(12(9)15)13(16)17)8-10-5-3-2-4-6-10/h2-6,9,11-12,15H,7-8H2,1H3,(H,16,17)/t9-,11-,12-/m0/s1
InChIKeyXIIMBPYRSNXBEM-DLOVCJGASA-N
XLogP0.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
(2R,3R,4S,5R)-1-benzyl-3,4-difluoro-N,5-dimethylpiperidine-2-carboxamide
CID 118459844
(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid
CID 126651453
1-(1-benzyl-3-phenylazetidin-2-yl)ethanone
CID 86209046
(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
CID 118651472
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(3S,6S)-1-benzyl-6-methyl-3,6-dihydro-2H-pyridin-3-ol
CID 11469758
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde
CID 123968798
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid (CID 11658718) is (2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid is C[C@H]1CN(Cc2ccccc2)[C@H](C(=O)O)[C@H]1O.
What is the InChIKey of (2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is XIIMBPYRSNXBEM-DLOVCJGASA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-7-14(11(12(9)15)13(16)17)8-10-5-3-2-4-6-10/h2-6,9,11-12,15H,7-8H2,1H3,(H,16,17)/t9-,11-,12-/m0/s1.
What are the key properties of (2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
(2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11658718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).