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

Name: Ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₅N₂O₃+ — CID 8532046

Data last refreshed: 2026-04-14 (MolForge compound catalog, from PubChem)

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 Name	Ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID	8532046
Molecular Formula	C₁₇H₂₅N₂O₃+
Molecular Weight	305.40 g/mol
Exact Mass	305.19
IUPAC Name	ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILES	CCOC(=O)[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccccc2)C1
InChI	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
InChIKey	GXZWJPOFIFYKLD-KBPBESRZSA-O
XLogP	0.87
TPSA	59.84 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.40
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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).

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Sources

PubChem CID 8532046 — identifiers, structure, computed properties (public domain)

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