[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate

C14H21N3O4 — CID 8642152

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate
SMILESCCn1c(C)cc(C(=O)COC(=O)CCNC(N)=O)c1C
InChIInChI=1S/C14H21N3O4/c1-4-17-9(2)7-11(10(17)3)12(18)8-21-13(19)5-6-16-14(15)20/h7H,4-6,8H2,1-3H3,(H3,15,16,20)
InChIKeyDYEGKBDUOMADSM-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.91
Rot. Bonds7

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate (PubChem CID 8642152) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate
PubChem CID8642152
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate
SMILESCCn1c(C)cc(C(=O)COC(=O)CCNC(N)=O)c1C
InChIInChI=1S/C14H21N3O4/c1-4-17-9(2)7-11(10(17)3)12(18)8-21-13(19)5-6-16-14(15)20/h7H,4-6,8H2,1-3H3,(H3,15,16,20)
InChIKeyDYEGKBDUOMADSM-UHFFFAOYSA-N
XLogP0.91
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827031
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55998600
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 30406194
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569933
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8656667
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 30556391
3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
CID 119351480
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321637
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 42973095
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684376
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone
CID 114470275

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate (CID 8642152) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate is CCn1c(C)cc(C(=O)COC(=O)CCNC(N)=O)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate?
The InChIKey is DYEGKBDUOMADSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-17-9(2)7-11(10(17)3)12(18)8-21-13(19)5-6-16-14(15)20/h7H,4-6,8H2,1-3H3,(H3,15,16,20).
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate has a molecular weight of 295.34 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate is sourced from PubChem (CID 8642152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).