3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid

C15H21NO2 — CID 125130835

IUPAC3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
SMILESC[C@H]1[C@H](Cc2ccccc2)CCN1CCC(=O)O
InChIInChI=1S/C15H21NO2/c1-12-14(11-13-5-3-2-4-6-13)7-9-16(12)10-8-15(17)18/h2-6,12,14H,7-11H2,1H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyDYCIXKSKOLWLPX-JSGCOSHPSA-N
MW247.34 g/mol
LogP2.41
Rot. Bonds5

About 3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid

3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid (PubChem CID 125130835) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
PubChem CID125130835
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
SMILESC[C@H]1[C@H](Cc2ccccc2)CCN1CCC(=O)O
InChIInChI=1S/C15H21NO2/c1-12-14(11-13-5-3-2-4-6-13)7-9-16(12)10-8-15(17)18/h2-6,12,14H,7-11H2,1H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyDYCIXKSKOLWLPX-JSGCOSHPSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2R,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130836
3-[(2S,3S)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130834
4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid
CID 125130829
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid
CID 21426503
2-amino-1-(3-benzyl-2-methylpyrrolidin-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120991565
3-(3-benzylpyrrolidin-1-yl)propanoic acid
CID 119138114
(2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 125134108
3-[(3-benzyl-2-methylpyrrolidin-1-yl)methyl]piperidine
CID 119932171
3-benzyl-1,4-dimethylpiperidine
CID 68972702
(3-aminophenyl)-(3-benzyl-2-methylpyrrolidin-1-yl)methanone
CID 119806935
5-(2-benzylpiperidin-1-yl)pentanoic acid
CID 18621474

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid (CID 125130835) is 3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid is C[C@H]1[C@H](Cc2ccccc2)CCN1CCC(=O)O.
What is the InChIKey of 3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid?
The InChIKey is DYCIXKSKOLWLPX-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-14(11-13-5-3-2-4-6-13)7-9-16(12)10-8-15(17)18/h2-6,12,14H,7-11H2,1H3,(H,17,18)/t12-,14-/m0/s1.
What are the key properties of 3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid?
3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 125130835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).