4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid

C21H23N3O4 — CID 108875798

IUPAC4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCC(c1ccccc1)N1CC(NC(=O)NCc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C21H23N3O4/c1-14(16-5-3-2-4-6-16)24-13-18(11-19(24)25)23-21(28)22-12-15-7-9-17(10-8-15)20(26)27/h2-10,14,18H,11-13H2,1H3,(H,26,27)(H2,22,23,28)
InChIKeyRZKDVGIDUFOWEX-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.55
Rot. Bonds6

About 4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid

4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid (PubChem CID 108875798) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
PubChem CID108875798
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCC(c1ccccc1)N1CC(NC(=O)NCc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C21H23N3O4/c1-14(16-5-3-2-4-6-16)24-13-18(11-19(24)25)23-21(28)22-12-15-7-9-17(10-8-15)20(26)27/h2-10,14,18H,11-13H2,1H3,(H,26,27)(H2,22,23,28)
InChIKeyRZKDVGIDUFOWEX-UHFFFAOYSA-N
XLogP2.55
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875971
methyl 2-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]acetate
CID 108875961
N-[2-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]ethyl]acetamide
CID 108875898
1-methyl-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875834
4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122005360
1-(4-acetylphenyl)-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875746
ethyl 3-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]propanoate
CID 108875959
1-(2,6-dichlorophenyl)-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875924
1-(3,5-dimethylphenyl)-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875895
1-(4-aminophenyl)-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875643
4-ethyl-N-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxamide
CID 108875871
1-benzyl-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]-1-phenylurea
CID 108875855

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid (CID 108875798) is 4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid is CC(c1ccccc1)N1CC(NC(=O)NCc2ccc(C(=O)O)cc2)CC1=O.
What is the InChIKey of 4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
The InChIKey is RZKDVGIDUFOWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14(16-5-3-2-4-6-16)24-13-18(11-19(24)25)23-21(28)22-12-15-7-9-17(10-8-15)20(26)27/h2-10,14,18H,11-13H2,1H3,(H,26,27)(H2,22,23,28).
What are the key properties of 4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 108875798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).