3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid

C21H27FN2O6 — CID 67469694

IUPAC3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Oc3ccc(C(=O)O)cc3F)C2=O)CC1
InChIInChI=1S/C21H27FN2O6/c1-21(2,3)30-20(28)23-9-6-14(7-10-23)24-11-8-17(18(24)25)29-16-5-4-13(19(26)27)12-15(16)22/h4-5,12,14,17H,6-11H2,1-3H3,(H,26,27)
InChIKeyWOKIMBONQFJZLW-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.90
Rot. Bonds4

About 3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid

3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid (PubChem CID 67469694) has the molecular formula C21H27FN2O6 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid
PubChem CID67469694
Molecular FormulaC21H27FN2O6
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Oc3ccc(C(=O)O)cc3F)C2=O)CC1
InChIInChI=1S/C21H27FN2O6/c1-21(2,3)30-20(28)23-9-6-14(7-10-23)24-11-8-17(18(24)25)29-16-5-4-13(19(26)27)12-15(16)22/h4-5,12,14,17H,6-11H2,1-3H3,(H,26,27)
InChIKeyWOKIMBONQFJZLW-UHFFFAOYSA-N
XLogP2.90
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid with MolForge

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Related Compounds

tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 86688115
tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate
CID 66803464
4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 141321067
tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671541
tert-butyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 58430292
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671513
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 3-[2-fluoro-4-(furan-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 168526679

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid (CID 67469694) is 3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid is CC(C)(C)OC(=O)N1CCC(N2CCC(Oc3ccc(C(=O)O)cc3F)C2=O)CC1.
What is the InChIKey of 3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is WOKIMBONQFJZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O6/c1-21(2,3)30-20(28)23-9-6-14(7-10-23)24-11-8-17(18(24)25)29-16-5-4-13(19(26)27)12-15(16)22/h4-5,12,14,17H,6-11H2,1-3H3,(H,26,27).
What are the key properties of 3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid?
3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 422.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 67469694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).