1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

C23H24FN3O6 — CID 19968084

IUPAC1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)O)CCC2c2ccccc2F)c1
InChIInChI=1S/C23H24FN3O6/c1-2-33-22(31)14-6-5-7-15(12-14)26-23(32)25-13-20(28)27-18(10-11-19(27)21(29)30)16-8-3-4-9-17(16)24/h3-9,12,18-19H,2,10-11,13H2,1H3,(H,29,30)(H2,25,26,32)
InChIKeyYXZSEJOIIMTYMF-UHFFFAOYSA-N
MW457.46 g/mol
LogP2.94
Rot. Bonds7

About 1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 19968084) has the molecular formula C23H24FN3O6 and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID19968084
Molecular FormulaC23H24FN3O6
Molecular Weight457.46 g/mol
Exact Mass457.16
IUPAC Name1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)O)CCC2c2ccccc2F)c1
InChIInChI=1S/C23H24FN3O6/c1-2-33-22(31)14-6-5-7-15(12-14)26-23(32)25-13-20(28)27-18(10-11-19(27)21(29)30)16-8-3-4-9-17(16)24/h3-9,12,18-19H,2,10-11,13H2,1H3,(H,29,30)(H2,25,26,32)
InChIKeyYXZSEJOIIMTYMF-UHFFFAOYSA-N
XLogP2.94
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67656847
tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 57209305
tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 139692973
1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 87814592
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate
CID 139757850
tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 57112296
ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
CID 20951432
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 131719906
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 19968084) is 1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is CCOC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)O)CCC2c2ccccc2F)c1.
What is the InChIKey of 1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YXZSEJOIIMTYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O6/c1-2-33-22(31)14-6-5-7-15(12-14)26-23(32)25-13-20(28)27-18(10-11-19(27)21(29)30)16-8-3-4-9-17(16)24/h3-9,12,18-19H,2,10-11,13H2,1H3,(H,29,30)(H2,25,26,32).
What are the key properties of 1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19968084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).