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

C18H24N3O3+ — CID 8532003

IUPACethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)15-7-5-9-21(12-15)13(2)17(22)20-16-8-4-6-14(10-16)11-19/h4,6,8,10,13,15H,3,5,7,9,12H2,1-2H3,(H,20,22)/p+1/t13-,15+/m0/s1
InChIKeyQQLNNUZXCLHMAA-DZGCQCFKSA-O
MW330.41 g/mol
LogP0.74
Rot. Bonds5

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

ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 8532003) has the molecular formula C18H24N3O3+ and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID8532003
Molecular FormulaC18H24N3O3+
Molecular Weight330.41 g/mol
Exact Mass330.18
IUPAC Nameethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)15-7-5-9-21(12-15)13(2)17(22)20-16-8-4-6-14(10-16)11-19/h4,6,8,10,13,15H,3,5,7,9,12H2,1-2H3,(H,20,22)/p+1/t13-,15+/m0/s1
InChIKeyQQLNNUZXCLHMAA-DZGCQCFKSA-O
XLogP0.74
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532046
ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 16554666
(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide
CID 11940266
(3S)-1-[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304736
ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532130
ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931188
ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444708
(3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304786
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444752
N-(3-cyanophenyl)-2-ethoxypropanamide
CID 43187565
ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444818

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (CID 8532003) is ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2cccc(C#N)c2)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is QQLNNUZXCLHMAA-DZGCQCFKSA-O. The full InChI is InChI=1S/C18H23N3O3/c1-3-24-18(23)15-7-5-9-21(12-15)13(2)17(22)20-16-8-4-6-14(10-16)11-19/h4,6,8,10,13,15H,3,5,7,9,12H2,1-2H3,(H,20,22)/p+1/t13-,15+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8532003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).