ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

C17H25N2O3+ — CID 8532046

IUPACethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-3-22-17(21)14-8-7-11-19(12-14)13(2)16(20)18-15-9-5-4-6-10-15/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3,(H,18,20)/p+1/t13-,14-/m0/s1
InChIKeyGXZWJPOFIFYKLD-KBPBESRZSA-O
MW305.40 g/mol
LogP0.87
Rot. Bonds5

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

ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 8532046) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID8532046
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Nameethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-3-22-17(21)14-8-7-11-19(12-14)13(2)16(20)18-15-9-5-4-6-10-15/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3,(H,18,20)/p+1/t13-,14-/m0/s1
InChIKeyGXZWJPOFIFYKLD-KBPBESRZSA-O
XLogP0.87
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-1-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444654
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-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate
CID 7858961
ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444708
ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444752
(3S)-1-[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304736
(3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304733
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532159
ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444818
ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931188
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (CID 8532046) is ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is GXZWJPOFIFYKLD-KBPBESRZSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-3-22-17(21)14-8-7-11-19(12-14)13(2)16(20)18-15-9-5-4-6-10-15/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3,(H,18,20)/p+1/t13-,14-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 0.87, 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-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8532046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).