(2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid

C16H23NO2 — CID 124829667

IUPAC(2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1C[C@@H](c2ccccc2C)C[C@@H]1C
InChIInChI=1S/C16H23NO2/c1-4-15(16(18)19)17-10-13(9-12(17)3)14-8-6-5-7-11(14)2/h5-8,12-13,15H,4,9-10H2,1-3H3,(H,18,19)/t12-,13-,15+/m0/s1
InChIKeyKNSMBIIDJQEXBT-KCQAQPDRSA-N
MW261.36 g/mol
LogP3.04
Rot. Bonds4

About (2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid

(2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 124829667) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
PubChem CID124829667
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1C[C@@H](c2ccccc2C)C[C@@H]1C
InChIInChI=1S/C16H23NO2/c1-4-15(16(18)19)17-10-13(9-12(17)3)14-8-6-5-7-11(14)2/h5-8,12-13,15H,4,9-10H2,1-3H3,(H,18,19)/t12-,13-,15+/m0/s1
InChIKeyKNSMBIIDJQEXBT-KCQAQPDRSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 119331256
2-amino-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124693064
2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 119331230
(2R)-2-amino-1-[(2R,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124595969
4-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124587942
4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124587941
[(2R)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea
CID 97225022
2-amino-2-methyl-1-[(2R,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124693628
(1R)-3-[(2R,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-1-phenylpropan-1-ol
CID 124735982
(2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124688046
(2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid
CID 170165254
2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124595059

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid (CID 124829667) is (2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid is CC[C@H](C(=O)O)N1C[C@@H](c2ccccc2C)C[C@@H]1C.
What is the InChIKey of (2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is KNSMBIIDJQEXBT-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-15(16(18)19)17-10-13(9-12(17)3)14-8-6-5-7-11(14)2/h5-8,12-13,15H,4,9-10H2,1-3H3,(H,18,19)/t12-,13-,15+/m0/s1.
What are the key properties of (2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
(2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 261.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 124829667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).