ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

C18H26FN2O3+ — CID 9444752

IUPACethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C18H25FN2O3/c1-3-24-18(23)15-5-4-10-21(12-15)13(2)17(22)20-11-14-6-8-16(19)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,20,22)/p+1/t13-,15+/m0/s1
InChIKeyACPGRCCZNYKOGT-DZGCQCFKSA-O
MW337.42 g/mol
LogP0.69
Rot. Bonds6

About ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 9444752) has the molecular formula C18H26FN2O3+ and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID9444752
Molecular FormulaC18H26FN2O3+
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nameethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C18H25FN2O3/c1-3-24-18(23)15-5-4-10-21(12-15)13(2)17(22)20-11-14-6-8-16(19)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,20,22)/p+1/t13-,15+/m0/s1
InChIKeyACPGRCCZNYKOGT-DZGCQCFKSA-O
XLogP0.69
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate with MolForge

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Related Compounds

1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443666
ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532046
ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532130
ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444708
ethyl (3S)-1-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444654
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532159
ethyl (3R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 8533086
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403
1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9442947
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444766
trans-ethyl (1S,2S)-2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate
CID 66658187

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (CID 9444752) is ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NCc2ccc(F)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is ACPGRCCZNYKOGT-DZGCQCFKSA-O. The full InChI is InChI=1S/C18H25FN2O3/c1-3-24-18(23)15-5-4-10-21(12-15)13(2)17(22)20-11-14-6-8-16(19)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,20,22)/p+1/t13-,15+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 9444752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).