7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid

C18H22ClFN2O4 — CID 120524006

IUPAC7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H22ClFN2O4/c19-14-7-6-13(10-15(14)20)22-11-12(9-16(22)23)18(26)21-8-4-2-1-3-5-17(24)25/h6-7,10,12H,1-5,8-9,11H2,(H,21,26)(H,24,25)
InChIKeyOAFVZFOESHIDSE-UHFFFAOYSA-N
MW384.84 g/mol
LogP2.98
Rot. Bonds9

About 7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid

7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid (PubChem CID 120524006) has the molecular formula C18H22ClFN2O4 and a molecular weight of 384.84 g/mol. Its IUPAC name is 7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid
PubChem CID120524006
Molecular FormulaC18H22ClFN2O4
Molecular Weight384.84 g/mol
Exact Mass384.13
IUPAC Name7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H22ClFN2O4/c19-14-7-6-13(10-15(14)20)22-11-12(9-16(22)23)18(26)21-8-4-2-1-3-5-17(24)25/h6-7,10,12H,1-5,8-9,11H2,(H,21,26)(H,24,25)
InChIKeyOAFVZFOESHIDSE-UHFFFAOYSA-N
XLogP2.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234476
6-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 108793604
4-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 120534750
5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234133
(3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 124591586
(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 120525907
(3R)-1-(3-chloro-4-methylphenyl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 9351944
1-(3-chloro-4-fluorophenyl)-N-[3-(diethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 17225427
1-(3-chloro-4-fluorophenyl)-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 3469820
2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium
CID 3469819
1-(4-fluorophenyl)-N-heptyl-5-oxopyrrolidine-3-carboxamide
CID 17310603
1-(4-chlorophenyl)-N-(3-formamidopropyl)-5-oxopyrrolidine-3-carboxamide
CID 108787223

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid (CID 120524006) is 7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid?
The InChIKey is OAFVZFOESHIDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O4/c19-14-7-6-13(10-15(14)20)22-11-12(9-16(22)23)18(26)21-8-4-2-1-3-5-17(24)25/h6-7,10,12H,1-5,8-9,11H2,(H,21,26)(H,24,25).
What are the key properties of 7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid?
7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid has a molecular weight of 384.84 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 120524006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).