ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

C17H23BrFN2O3+ — CID 9444708

IUPACethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(Br)cc2F)C1
InChIInChI=1S/C17H22BrFN2O3/c1-3-24-17(23)12-5-4-8-21(10-12)11(2)16(22)20-15-7-6-13(18)9-14(15)19/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,20,22)/p+1/t11-,12-/m0/s1
InChIKeyAWKCDEQEDHRGMK-RYUDHWBXSA-O
MW402.28 g/mol
LogP1.77
Rot. Bonds5

About ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 9444708) has the molecular formula C17H23BrFN2O3+ and a molecular weight of 402.28 g/mol. Its IUPAC name is ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID9444708
Molecular FormulaC17H23BrFN2O3+
Molecular Weight402.28 g/mol
Exact Mass401.09
IUPAC Nameethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(Br)cc2F)C1
InChIInChI=1S/C17H22BrFN2O3/c1-3-24-17(23)12-5-4-8-21(10-12)11(2)16(22)20-15-7-6-13(18)9-14(15)19/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,20,22)/p+1/t11-,12-/m0/s1
InChIKeyAWKCDEQEDHRGMK-RYUDHWBXSA-O
XLogP1.77
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate
CID 7858961
ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532046
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532159
ethyl (3S)-1-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444654
ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444752
ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532003
ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532130
ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444818
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208
(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304837
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (CID 9444708) is ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(Br)cc2F)C1.
What is the InChIKey of ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is AWKCDEQEDHRGMK-RYUDHWBXSA-O. The full InChI is InChI=1S/C17H22BrFN2O3/c1-3-24-17(23)12-5-4-8-21(10-12)11(2)16(22)20-15-7-6-13(18)9-14(15)19/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,20,22)/p+1/t11-,12-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 402.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 9444708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).