ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate

C18H27N2O4+ — CID 6952853

IUPACethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CCC(=O)Nc2ccc(OC)cc2)C1
InChIInChI=1S/C18H26N2O4/c1-3-24-18(22)14-5-4-11-20(13-14)12-10-17(21)19-15-6-8-16(23-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H,19,21)/p+1/t14-/m1/s1
InChIKeyBTFHUIJCWUJKTP-CQSZACIVSA-O
MW335.42 g/mol
LogP0.88
Rot. Bonds7

About ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate (PubChem CID 6952853) has the molecular formula C18H27N2O4+ and a molecular weight of 335.42 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
PubChem CID6952853
Molecular FormulaC18H27N2O4+
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Nameethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CCC(=O)Nc2ccc(OC)cc2)C1
InChIInChI=1S/C18H26N2O4/c1-3-24-18(22)14-5-4-11-20(13-14)12-10-17(21)19-15-6-8-16(23-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H,19,21)/p+1/t14-/m1/s1
InChIKeyBTFHUIJCWUJKTP-CQSZACIVSA-O
XLogP0.88
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6971035
ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 3419950
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934939
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692
N-(4-methylphenyl)-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 7334604
ethyl (3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8531837
N-(4-methoxyphenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 2681839
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536
ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374
N-(3-methoxyphenyl)-3-(3-methylpiperidin-1-ium-1-yl)propanamide
CID 4742378
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate (CID 6952853) is ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](CCC(=O)Nc2ccc(OC)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The InChIKey is BTFHUIJCWUJKTP-CQSZACIVSA-O. The full InChI is InChI=1S/C18H26N2O4/c1-3-24-18(22)14-5-4-11-20(13-14)12-10-17(21)19-15-6-8-16(23-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H,19,21)/p+1/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate has a molecular weight of 335.42 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 6952853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).