4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid

C16H23NO2 — CID 125130829

IUPAC4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid
SMILESC[C@H]1[C@H](Cc2ccccc2)CCN1CCCC(=O)O
InChIInChI=1S/C16H23NO2/c1-13-15(12-14-6-3-2-4-7-14)9-11-17(13)10-5-8-16(18)19/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyBPDRUEZSKYWLFB-ZFWWWQNUSA-N
MW261.36 g/mol
LogP2.80
Rot. Bonds6

About 4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid

4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid (PubChem CID 125130829) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid
PubChem CID125130829
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid
SMILESC[C@H]1[C@H](Cc2ccccc2)CCN1CCCC(=O)O
InChIInChI=1S/C16H23NO2/c1-13-15(12-14-6-3-2-4-7-14)9-11-17(13)10-5-8-16(18)19/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyBPDRUEZSKYWLFB-ZFWWWQNUSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.80
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,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130835
3-[(2S,3S)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130834
5-(2-benzylpiperidin-1-yl)pentanoic acid
CID 18621474
2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid
CID 21426503
4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124564407
2-amino-1-(3-benzyl-2-methylpyrrolidin-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120991565
(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
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
2,3-dimethyl-1-(3-phenylpropyl)piperidin-4-amine
CID 79397057

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid (CID 125130829) is 4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid is C[C@H]1[C@H](Cc2ccccc2)CCN1CCCC(=O)O.
What is the InChIKey of 4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid?
The InChIKey is BPDRUEZSKYWLFB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-15(12-14-6-3-2-4-7-14)9-11-17(13)10-5-8-16(18)19/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,18,19)/t13-,15-/m0/s1.
What are the key properties of 4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid?
4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid has a molecular weight of 261.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 125130829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).