1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C15H19FN2O3 — CID 106981522

IUPAC1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2ccc(N)c(F)c2)C1
InChIInChI=1S/C15H19FN2O3/c1-9(2)15(14(20)21)5-6-18(8-15)13(19)10-3-4-12(17)11(16)7-10/h3-4,7,9H,5-6,8,17H2,1-2H3,(H,20,21)
InChIKeyVTYKTPMGNJMMHX-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.98
Rot. Bonds3

About 1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106981522) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106981522
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2ccc(N)c(F)c2)C1
InChIInChI=1S/C15H19FN2O3/c1-9(2)15(14(20)21)5-6-18(8-15)13(19)10-3-4-12(17)11(16)7-10/h3-4,7,9H,5-6,8,17H2,1-2H3,(H,20,21)
InChIKeyVTYKTPMGNJMMHX-UHFFFAOYSA-N
XLogP1.98
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.98
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-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981601
1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63188937
1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982637
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451
1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982519
1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982452
tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156701343
1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982809
1-(3-methylthiophene-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982644
1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982531
1-[(4-fluorophenyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982823
(4-amino-3-fluorophenyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114407102

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106981522) is 1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)c2ccc(N)c(F)c2)C1.
What is the InChIKey of 1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is VTYKTPMGNJMMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-9(2)15(14(20)21)5-6-18(8-15)13(19)10-3-4-12(17)11(16)7-10/h3-4,7,9H,5-6,8,17H2,1-2H3,(H,20,21).
What are the key properties of 1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106981522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).