2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid

C16H23NO2 — CID 83736200

IUPAC2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(CC(C(=O)O)N2CCCC2)c(C)c1
InChIInChI=1S/C16H23NO2/c1-11-8-12(2)14(13(3)9-11)10-15(16(18)19)17-6-4-5-7-17/h8-9,15H,4-7,10H2,1-3H3,(H,18,19)
InChIKeyKXYLJBARJZAEHX-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.70
Rot. Bonds4

About 2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid

2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid (PubChem CID 83736200) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
PubChem CID83736200
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(CC(C(=O)O)N2CCCC2)c(C)c1
InChIInChI=1S/C16H23NO2/c1-11-8-12(2)14(13(3)9-11)10-15(16(18)19)17-6-4-5-7-17/h8-9,15H,4-7,10H2,1-3H3,(H,18,19)
InChIKeyKXYLJBARJZAEHX-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 97018847
(2R)-3-(2,6-dimethylphenyl)-2-morpholin-4-ylpropanoic acid
CID 100552037
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 94695695
3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82086532
3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241457
3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 64527351
(2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid
CID 100553874
2-(azocan-1-yl)butanoic acid
CID 43808973
3-(4-methoxyphenyl)-2-piperidin-1-ylpropanoic acid
CID 82091210
(2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid
CID 100552666
2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid
CID 54847012
(2R)-2-(diethylamino)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 100554282

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of 2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid (CID 83736200) is 2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for 2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for 2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid is Cc1cc(C)c(CC(C(=O)O)N2CCCC2)c(C)c1.
What is the InChIKey of 2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is KXYLJBARJZAEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-8-12(2)14(13(3)9-11)10-15(16(18)19)17-6-4-5-7-17/h8-9,15H,4-7,10H2,1-3H3,(H,18,19).
What are the key properties of 2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid?
2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 83736200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).