[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

C12H15N3O5 — CID 9385747

IUPAC[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C12H15N3O5/c1-6(16)8-4-9(14-5-8)11(18)20-7(2)10(17)15-12(19)13-3/h4-5,7,14H,1-3H3,(H2,13,15,17,19)/t7-/m1/s1
InChIKeyBJPMHCOANVNGTH-SSDOTTSWSA-N
MW281.27 g/mol
LogP0.22
Rot. Bonds4

About [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385747) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385747
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C12H15N3O5/c1-6(16)8-4-9(14-5-8)11(18)20-7(2)10(17)15-12(19)13-3/h4-5,7,14H,1-3H3,(H2,13,15,17,19)/t7-/m1/s1
InChIKeyBJPMHCOANVNGTH-SSDOTTSWSA-N
XLogP0.22
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386239
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385568
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386378
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385595
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386461
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386445
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385826
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386122
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386394
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386391
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385587
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385582

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385747) is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is CNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(C(C)=O)c[nH]1.
What is the InChIKey of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is BJPMHCOANVNGTH-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-6(16)8-4-9(14-5-8)11(18)20-7(2)10(17)15-12(19)13-3/h4-5,7,14H,1-3H3,(H2,13,15,17,19)/t7-/m1/s1.
What are the key properties of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).