1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid

C16H22N2O3 — CID 79371894

IUPAC1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)CCC(N)c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-11-13(16(20)21)9-10-18(11)15(19)8-7-14(17)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10,17H2,1H3,(H,20,21)
InChIKeyUSMOQQCFFRNFPA-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.79
Rot. Bonds5

About 1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid

1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79371894) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79371894
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)CCC(N)c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-11-13(16(20)21)9-10-18(11)15(19)8-7-14(17)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10,17H2,1H3,(H,20,21)
InChIKeyUSMOQQCFFRNFPA-UHFFFAOYSA-N
XLogP1.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-2-phenylacetyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369260
(4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one
CID 125146304
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-amino-4-phenylbutan-1-one
CID 65320455
1-(3-amino-2-methyl-3-phenylpropanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 80546825
4-amino-4-phenyl-1-(2-propylpiperidin-1-yl)butan-1-one
CID 83052689
4-amino-1-[4-(dimethylamino)piperidin-1-yl]-4-phenylbutan-1-one
CID 63323897
4-amino-1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63978619
4-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217247
4-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 63323919
4-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-phenylbutan-1-one
CID 81194547
4-amino-1-(3-hydroxypiperidin-1-yl)-4-phenylbutan-1-one
CID 55204912
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79371894) is 1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)CCC(N)c1ccccc1.
What is the InChIKey of 1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is USMOQQCFFRNFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-13(16(20)21)9-10-18(11)15(19)8-7-14(17)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10,17H2,1H3,(H,20,21).
What are the key properties of 1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79371894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).