4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid

C16H23NO2 — CID 65065313

IUPAC4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(C)CCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C16H23NO2/c1-12-10-17(11-15(12)16(18)19)13(2)8-9-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,19)
InChIKeyACWKOFKXJDOAEJ-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.66
Rot. Bonds5

About 4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid

4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 65065313) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID65065313
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(C)CCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C16H23NO2/c1-12-10-17(11-15(12)16(18)19)13(2)8-9-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,19)
InChIKeyACWKOFKXJDOAEJ-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461797
(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042255
4-methyl-1-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721294
2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
CID 114920814
1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063566
1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901582
(3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid
CID 122120956
1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901913
(2S)-1-[(2R)-2-methyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-1-yl]propan-2-ol
CID 124740064
(3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
CID 122120914
methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 18735611
(1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7409293

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid (CID 65065313) is 4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid is CC1CN(C(C)CCc2ccccc2)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is ACWKOFKXJDOAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-10-17(11-15(12)16(18)19)13(2)8-9-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 261.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65065313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).