1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

C21H22FN3O4 — CID 19709577

IUPAC1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESNCC(=O)N1C(C(=O)O)CC(C(=O)NCc2ccccc2)C1c1ccccc1F
InChIInChI=1S/C21H22FN3O4/c22-16-9-5-4-8-14(16)19-15(10-17(21(28)29)25(19)18(26)11-23)20(27)24-12-13-6-2-1-3-7-13/h1-9,15,17,19H,10-12,23H2,(H,24,27)(H,28,29)
InChIKeyRQKWHBWQEUTMFH-UHFFFAOYSA-N
MW399.42 g/mol
LogP1.44
Rot. Bonds6

About 1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 19709577) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID19709577
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESNCC(=O)N1C(C(=O)O)CC(C(=O)NCc2ccccc2)C1c1ccccc1F
InChIInChI=1S/C21H22FN3O4/c22-16-9-5-4-8-14(16)19-15(10-17(21(28)29)25(19)18(26)11-23)20(27)24-12-13-6-2-1-3-7-13/h1-9,15,17,19H,10-12,23H2,(H,24,27)(H,28,29)
InChIKeyRQKWHBWQEUTMFH-UHFFFAOYSA-N
XLogP1.44
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 19709577) is 1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is NCC(=O)N1C(C(=O)O)CC(C(=O)NCc2ccccc2)C1c1ccccc1F.
What is the InChIKey of 1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RQKWHBWQEUTMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c22-16-9-5-4-8-14(16)19-15(10-17(21(28)29)25(19)18(26)11-23)20(27)24-12-13-6-2-1-3-7-13/h1-9,15,17,19H,10-12,23H2,(H,24,27)(H,28,29).
What are the key properties of 1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-4-(benzylcarbamoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19709577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).