ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate

C21H32N3O3+ — CID 8532692

IUPACethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(N3CCCCC3)cc2)C1
InChIInChI=1S/C21H31N3O3/c1-2-27-21(26)17-7-6-12-23(15-17)16-20(25)22-18-8-10-19(11-9-18)24-13-4-3-5-14-24/h8-11,17H,2-7,12-16H2,1H3,(H,22,25)/p+1/t17-/m0/s1
InChIKeyPQHALZODCNFXJG-KRWDZBQOSA-O
MW374.51 g/mol
LogP1.47
Rot. Bonds6

About ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8532692) has the molecular formula C21H32N3O3+ and a molecular weight of 374.51 g/mol. Its IUPAC name is ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
PubChem CID8532692
Molecular FormulaC21H32N3O3+
Molecular Weight374.51 g/mol
Exact Mass374.24
IUPAC Nameethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(N3CCCCC3)cc2)C1
InChIInChI=1S/C21H31N3O3/c1-2-27-21(26)17-7-6-12-23(15-17)16-20(25)22-18-8-10-19(11-9-18)24-13-4-3-5-14-24/h8-11,17H,2-7,12-16H2,1H3,(H,22,25)/p+1/t17-/m0/s1
InChIKeyPQHALZODCNFXJG-KRWDZBQOSA-O
XLogP1.47
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8546924
2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 9298190
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819
ethyl (3S)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532823
ethyl (3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8531837
ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6952853
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8686861
ethyl (3R)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532871

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate (CID 8532692) is ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(N3CCCCC3)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is PQHALZODCNFXJG-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H31N3O3/c1-2-27-21(26)17-7-6-12-23(15-17)16-20(25)22-18-8-10-19(11-9-18)24-13-4-3-5-14-24/h8-11,17H,2-7,12-16H2,1H3,(H,22,25)/p+1/t17-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 374.51 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8532692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).