ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate

C21H29N3O5 — CID 86754712

IUPACethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
SMILES[H]/N=C(\N)c1ccc(C(=O)C[C@@H](C)C(=O)N2CCC(OCC(=O)OCC)CC2)cc1
InChIInChI=1S/C21H29N3O5/c1-3-28-19(26)13-29-17-8-10-24(11-9-17)21(27)14(2)12-18(25)15-4-6-16(7-5-15)20(22)23/h4-7,14,17H,3,8-13H2,1-2H3,(H3,22,23)/t14-/m1/s1
InChIKeyYDMHEZOTDUATAC-CQSZACIVSA-N
MW403.48 g/mol
LogP1.75
Rot. Bonds9

About ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate

ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate (PubChem CID 86754712) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
PubChem CID86754712
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
SMILES[H]/N=C(\N)c1ccc(C(=O)C[C@@H](C)C(=O)N2CCC(OCC(=O)OCC)CC2)cc1
InChIInChI=1S/C21H29N3O5/c1-3-28-19(26)13-29-17-8-10-24(11-9-17)21(27)14(2)12-18(25)15-4-6-16(7-5-15)20(22)23/h4-7,14,17H,3,8-13H2,1-2H3,(H3,22,23)/t14-/m1/s1
InChIKeyYDMHEZOTDUATAC-CQSZACIVSA-N
XLogP1.75
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-[4-(4-carbamimidoylphenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754709
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
[[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate
CID 54076506
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 57277206
2-[1-[(4-carbamimidoylbenzoyl)carbamoyl]piperidin-4-yl]oxyacetic acid
CID 23370026
2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid
CID 54505197
N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide
CID 173315002
2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
CID 19691661
4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile
CID 57097460
ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate
CID 19691628
ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate
CID 23369999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate (CID 86754712) is ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate is [H]/N=C(\N)c1ccc(C(=O)C[C@@H](C)C(=O)N2CCC(OCC(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate?
The InChIKey is YDMHEZOTDUATAC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-3-28-19(26)13-29-17-8-10-24(11-9-17)21(27)14(2)12-18(25)15-4-6-16(7-5-15)20(22)23/h4-7,14,17H,3,8-13H2,1-2H3,(H3,22,23)/t14-/m1/s1.
What are the key properties of ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate?
ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate has a molecular weight of 403.48 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 86754712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).