ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate

C22H25N2O4+ — CID 8546924

IUPACethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2ccc3oc4ccccc4c3c2)C1
InChIInChI=1S/C22H24N2O4/c1-2-27-22(26)15-6-5-11-24(13-15)14-21(25)23-16-9-10-20-18(12-16)17-7-3-4-8-19(17)28-20/h3-4,7-10,12,15H,2,5-6,11,13-14H2,1H3,(H,23,25)/p+1/t15-/m1/s1
InChIKeyBYGLFYAACJYAGL-OAHLLOKOSA-O
MW381.45 g/mol
LogP2.38
Rot. Bonds5

About ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8546924) has the molecular formula C22H25N2O4+ and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
PubChem CID8546924
Molecular FormulaC22H25N2O4+
Molecular Weight381.45 g/mol
Exact Mass381.18
IUPAC Nameethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2ccc3oc4ccccc4c3c2)C1
InChIInChI=1S/C22H24N2O4/c1-2-27-22(26)15-6-5-11-24(13-15)14-21(25)23-16-9-10-20-18(12-16)17-7-3-4-8-19(17)28-20/h3-4,7-10,12,15H,2,5-6,11,13-14H2,1H3,(H,23,25)/p+1/t15-/m1/s1
InChIKeyBYGLFYAACJYAGL-OAHLLOKOSA-O
XLogP2.38
TPSA72.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692
(3R)-1-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306036
ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532936
ethyl (3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8531837
ethyl (3R)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532871
ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532996
ethyl (3S)-1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8561530
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 8546924) is ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2ccc3oc4ccccc4c3c2)C1.
What is the InChIKey of ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is BYGLFYAACJYAGL-OAHLLOKOSA-O. The full InChI is InChI=1S/C22H24N2O4/c1-2-27-22(26)15-6-5-11-24(13-15)14-21(25)23-16-9-10-20-18(12-16)17-7-3-4-8-19(17)28-20/h3-4,7-10,12,15H,2,5-6,11,13-14H2,1H3,(H,23,25)/p+1/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8546924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).