5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate

C19H26ClFN2O3 — CID 7189315

IUPAC5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H26ClFN2O3/c1-19(2,11-18(25)26)10-17(24)22-13-6-8-23(9-7-13)12-14-15(20)4-3-5-16(14)21/h3-5,13H,6-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyXJWFDFXZWKCWEE-UHFFFAOYSA-N
MW384.88 g/mol
LogP0.70
Rot. Bonds7

About 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate

5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate (PubChem CID 7189315) has the molecular formula C19H26ClFN2O3 and a molecular weight of 384.88 g/mol. Its IUPAC name is 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate
PubChem CID7189315
Molecular FormulaC19H26ClFN2O3
Molecular Weight384.88 g/mol
Exact Mass384.16
IUPAC Name5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H26ClFN2O3/c1-19(2,11-18(25)26)10-17(24)22-13-6-8-23(9-7-13)12-14-15(20)4-3-5-16(14)21/h3-5,13H,6-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyXJWFDFXZWKCWEE-UHFFFAOYSA-N
XLogP0.70
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate with MolForge

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Related Compounds

(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-6-oxopiperidine-2-carboxamide
CID 49865055
2-(1-(2-(2-Chloro-4-fluorobenzylamino)-2-oxoethyl)cyclopentyl)acetic acid
CID 45269801
N~3~-(2-chloro-4-fluorobenzyl)-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide
CID 3242826
1-[(2-chlorophenyl)methyl]-3-methyl-N-propylpiperidine-3-carboxamide
CID 49795333
5-[[1-[(2-Chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 2810692
N-(2-chlorobenzyl)-1-cyclopropyl-6-oxo-3-piperidinecarboxamide
CID 24816633
N-[(2-chlorophenyl)methyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
CID 24820092
1-(2-chloro-6-fluorobenzyl)-N-(propan-2-yl)piperidine-4-carboxamide
CID 1343448
5-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 2810275
1-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperidine-4-carboxamide
CID 3506750
1'-(2-chloro-6-fluorobenzyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide
CID 42123259
Methyl 4-({[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate
CID 45198864

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate (CID 7189315) is 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate is CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is XJWFDFXZWKCWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN2O3/c1-19(2,11-18(25)26)10-17(24)22-13-6-8-23(9-7-13)12-14-15(20)4-3-5-16(14)21/h3-5,13H,6-12H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate?
5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 384.88 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-yl]amino]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 7189315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).