4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid

C16H18BrFN2O4 — CID 141321067

IUPAC4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CC[C@H](Oc3ccc(Br)cc3F)C2=O)CC1
InChIInChI=1S/C16H18BrFN2O4/c17-10-1-2-13(12(18)9-10)24-14-5-8-20(15(14)21)11-3-6-19(7-4-11)16(22)23/h1-2,9,11,14H,3-8H2,(H,22,23)/t14-/m0/s1
InChIKeyRLNQJMMSWSHEBB-AWEZNQCLSA-N
MW401.23 g/mol
LogP2.71
Rot. Bonds3

About 4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid

4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 141321067) has the molecular formula C16H18BrFN2O4 and a molecular weight of 401.23 g/mol. Its IUPAC name is 4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
PubChem CID141321067
Molecular FormulaC16H18BrFN2O4
Molecular Weight401.23 g/mol
Exact Mass400.04
IUPAC Name4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CC[C@H](Oc3ccc(Br)cc3F)C2=O)CC1
InChIInChI=1S/C16H18BrFN2O4/c17-10-1-2-13(12(18)9-10)24-14-5-8-20(15(14)21)11-3-6-19(7-4-11)16(22)23/h1-2,9,11,14H,3-8H2,(H,22,23)/t14-/m0/s1
InChIKeyRLNQJMMSWSHEBB-AWEZNQCLSA-N
XLogP2.71
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid
CID 67469694
tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 86688115
4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid
CID 68728547
(4-bromo-2-fluorophenyl) 3-fluoropyrrolidine-1-carboxylate
CID 172624646
4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid
CID 174166725
4-(6-bromoindazol-2-yl)piperidine-1-carboxylic acid
CID 170350484
3-(4-bromo-2-fluoro-5-methylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 90388933
(3S)-3-(2-fluoro-4-methylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 90398056
4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile
CID 86690189
3-(2-fluoro-4-propan-2-ylsulfonylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 90388989
3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one
CID 65431660
4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 67470006

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid (CID 141321067) is 4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(N2CC[C@H](Oc3ccc(Br)cc3F)C2=O)CC1.
What is the InChIKey of 4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is RLNQJMMSWSHEBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18BrFN2O4/c17-10-1-2-13(12(18)9-10)24-14-5-8-20(15(14)21)11-3-6-19(7-4-11)16(22)23/h1-2,9,11,14H,3-8H2,(H,22,23)/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 401.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141321067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).