1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H22N2O3 — CID 80555695

IUPAC1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(C)(C)c2ccc(N)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-15(2,11-4-6-12(17)7-5-11)13(19)18-9-8-16(3,10-18)14(20)21/h4-7H,8-10,17H2,1-3H3,(H,20,21)
InChIKeyDSQVOOLTOKYCKU-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.87
Rot. Bonds3

About 1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 80555695) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID80555695
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(C)(C)c2ccc(N)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-15(2,11-4-6-12(17)7-5-11)13(19)18-9-8-16(3,10-18)14(20)21/h4-7H,8-10,17H2,1-3H3,(H,20,21)
InChIKeyDSQVOOLTOKYCKU-UHFFFAOYSA-N
XLogP1.87
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256562
(3R)-1-[2-(4-methoxyphenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124685750
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
3-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256395
1-(3-amino-2,2,3-trimethylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65267054
1-(2-methoxy-2-phenylpropanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257583
3-fluoro-1-[2-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119259477
2-(4-aminophenyl)-1-(2,2-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 80556937
2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 107220792
1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid
CID 80556175
2-(4-aminophenyl)-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 80556796
3-ethyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63146380

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 80555695) is 1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C(C)(C)c2ccc(N)cc2)C1.
What is the InChIKey of 1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DSQVOOLTOKYCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-15(2,11-4-6-12(17)7-5-11)13(19)18-9-8-16(3,10-18)14(20)21/h4-7H,8-10,17H2,1-3H3,(H,20,21).
What are the key properties of 1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 80555695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).