3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid

C17H21FN2O4 — CID 91795378

IUPAC3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)NCc2ccccc2F)CCC(=O)N1
InChIInChI=1S/C17H21FN2O4/c18-13-4-2-1-3-12(13)11-19-14(21)5-8-17(10-7-16(23)24)9-6-15(22)20-17/h1-4H,5-11H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyWKLZRUKNQGSGDY-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.74
Rot. Bonds8

About 3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid

3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid (PubChem CID 91795378) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
PubChem CID91795378
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)NCc2ccccc2F)CCC(=O)N1
InChIInChI=1S/C17H21FN2O4/c18-13-4-2-1-3-12(13)11-19-14(21)5-8-17(10-7-16(23)24)9-6-15(22)20-17/h1-4H,5-11H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyWKLZRUKNQGSGDY-UHFFFAOYSA-N
XLogP1.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 26275115
N-[2-(2-fluorophenyl)ethyl]-3-[(2R)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
CID 26403121
N-benzyl-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide
CID 45238839
3-[2-[3-(9H-fluoren-9-ylamino)-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91772855
3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91768834
N-[(2,3-dimethoxyphenyl)methyl]-3-[(2R)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
CID 42451722
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CID 27845838
N-[(2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 115139087
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42321392
N-[(4-fluorophenyl)methyl]-3-[(2R)-2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 26278897
2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid (CID 91795378) is 3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid is O=C(O)CCC1(CCC(=O)NCc2ccccc2F)CCC(=O)N1.
What is the InChIKey of 3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The InChIKey is WKLZRUKNQGSGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c18-13-4-2-1-3-12(13)11-19-14(21)5-8-17(10-7-16(23)24)9-6-15(22)20-17/h1-4H,5-11H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid has a molecular weight of 336.36 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 91795378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).