1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid

C16H16FN3O5 — CID 102189276

IUPAC1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C16H16FN3O5/c17-11-1-3-12(4-2-11)19-7-9(5-13(19)21)15(23)18-20-8-10(16(24)25)6-14(20)22/h1-4,9-10H,5-8H2,(H,18,23)(H,24,25)
InChIKeyCKYMBKBYCFDLGS-UHFFFAOYSA-N
MW349.32 g/mol
LogP0.14
Rot. Bonds4

About 1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid

1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 102189276) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID102189276
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Name1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C16H16FN3O5/c17-11-1-3-12(4-2-11)19-7-9(5-13(19)21)15(23)18-20-8-10(16(24)25)6-14(20)22/h1-4,9-10H,5-8H2,(H,18,23)(H,24,25)
InChIKeyCKYMBKBYCFDLGS-UHFFFAOYSA-N
XLogP0.14
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
(2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 7631566
N-(2-chlorophenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3122127
(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6935573
(2R)-2-[[(2R)-2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoic acid
CID 133269506
N-(1-carbamoylazetidin-3-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 146023023
(3R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 875351
(3S)-1-(4-fluorophenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 7337349
(3S)-1-(4-bromophenyl)-N'-(4-fluorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51932064
(3S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 679855
N-(4-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113190069
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid (CID 102189276) is 1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)C1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is CKYMBKBYCFDLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5/c17-11-1-3-12(4-2-11)19-7-9(5-13(19)21)15(23)18-20-8-10(16(24)25)6-14(20)22/h1-4,9-10H,5-8H2,(H,18,23)(H,24,25).
What are the key properties of 1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid?
1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 349.32 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102189276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).