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

C12H16N2O4 — CID 9386239

IUPAC[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCNC(=O)[C@@H](C)OC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C12H16N2O4/c1-4-13-11(16)8(3)18-12(17)10-5-9(6-14-10)7(2)15/h5-6,8,14H,4H2,1-3H3,(H,13,16)/t8-/m1/s1
InChIKeyDGRSIKNGPHIBMQ-MRVPVSSYSA-N
MW252.27 g/mol
LogP0.90
Rot. Bonds5

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

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386239) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386239
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCNC(=O)[C@@H](C)OC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C12H16N2O4/c1-4-13-11(16)8(3)18-12(17)10-5-9(6-14-10)7(2)15/h5-6,8,14H,4H2,1-3H3,(H,13,16)/t8-/m1/s1
InChIKeyDGRSIKNGPHIBMQ-MRVPVSSYSA-N
XLogP0.90
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385595
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385568
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385747
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385731
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386378
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386239) is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is CCNC(=O)[C@@H](C)OC(=O)c1cc(C(C)=O)c[nH]1.
What is the InChIKey of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is DGRSIKNGPHIBMQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-13-11(16)8(3)18-12(17)10-5-9(6-14-10)7(2)15/h5-6,8,14H,4H2,1-3H3,(H,13,16)/t8-/m1/s1.
What are the key properties of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).