ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C20H27N2O4+ — CID 8773021

IUPACethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)N[C@H](C)c2cc3ccccc3o2)CC1
InChIInChI=1S/C20H26N2O4/c1-3-25-20(24)15-8-10-22(11-9-15)13-19(23)21-14(2)18-12-16-6-4-5-7-17(16)26-18/h4-7,12,14-15H,3,8-11,13H2,1-2H3,(H,21,23)/p+1/t14-/m1/s1
InChIKeyKFLNNSQZRZGCCJ-CQSZACIVSA-O
MW359.45 g/mol
LogP1.47
Rot. Bonds6

About ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8773021) has the molecular formula C20H27N2O4+ and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8773021
Molecular FormulaC20H27N2O4+
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Nameethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)N[C@H](C)c2cc3ccccc3o2)CC1
InChIInChI=1S/C20H26N2O4/c1-3-25-20(24)15-8-10-22(11-9-15)13-19(23)21-14(2)18-12-16-6-4-5-7-17(16)26-18/h4-7,12,14-15H,3,8-11,13H2,1-2H3,(H,21,23)/p+1/t14-/m1/s1
InChIKeyKFLNNSQZRZGCCJ-CQSZACIVSA-O
XLogP1.47
TPSA72.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8680030
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] cyclopentanecarboxylate
CID 9202178
ethyl (3R)-1-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 8561364
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
CID 9131416
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8972445
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]cyclobutanecarboxamide
CID 9366149
methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 11932105
N-[1-(1-benzofuran-2-yl)ethyl]-3-cyclohexylpropanamide
CID 18198408
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 51883476
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
2-(azetidin-3-yl)-N-[1-(1-benzofuran-2-yl)ethyl]acetamide
CID 64618561

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8773021) is ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)N[C@H](C)c2cc3ccccc3o2)CC1.
What is the InChIKey of ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is KFLNNSQZRZGCCJ-CQSZACIVSA-O. The full InChI is InChI=1S/C20H26N2O4/c1-3-25-20(24)15-8-10-22(11-9-15)13-19(23)21-14(2)18-12-16-6-4-5-7-17(16)26-18/h4-7,12,14-15H,3,8-11,13H2,1-2H3,(H,21,23)/p+1/t14-/m1/s1.
What are the key properties of ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 359.45 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 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8773021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).