ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C21H25N3O6 — CID 16576101

IUPACethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)NCc1ccccc1
InChIInChI=1S/C21H25N3O6/c1-4-29-20(27)19-14(3)24-13(2)18(19)16(25)12-30-17(26)11-23-21(28)22-10-15-8-6-5-7-9-15/h5-9,24H,4,10-12H2,1-3H3,(H2,22,23,28)
InChIKeyQCCZPILTZZLVKY-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.03
Rot. Bonds9

About ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 16576101) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID16576101
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Nameethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)NCc1ccccc1
InChIInChI=1S/C21H25N3O6/c1-4-29-20(27)19-14(3)24-13(2)18(19)16(25)12-30-17(26)11-23-21(28)22-10-15-8-6-5-7-9-15/h5-9,24H,4,10-12H2,1-3H3,(H2,22,23,28)
InChIKeyQCCZPILTZZLVKY-UHFFFAOYSA-N
XLogP2.03
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55318842
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 46660647
ethyl 3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]benzoate
CID 67258110
ethyl 2,5-dimethyl-4-[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7833454
ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7229808
ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40943702
ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7524346
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53214097
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 16576101) is ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)NCc1ccccc1.
What is the InChIKey of ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QCCZPILTZZLVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-4-29-20(27)19-14(3)24-13(2)18(19)16(25)12-30-17(26)11-23-21(28)22-10-15-8-6-5-7-9-15/h5-9,24H,4,10-12H2,1-3H3,(H2,22,23,28).
What are the key properties of ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16576101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).