[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate

C13H16N2O5 — CID 97254436

IUPAC[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)c1cc(C(N)=O)cn1C)C1CC1
InChIInChI=1S/C13H16N2O5/c1-15-6-8(11(14)16)5-9(15)12(17)20-10(7-3-4-7)13(18)19-2/h5-7,10H,3-4H2,1-2H3,(H2,14,16)/t10-/m0/s1
InChIKeyWIEIUXFBHHZUCD-JTQLQIEISA-N
MW280.28 g/mol
LogP0.23
Rot. Bonds5

About [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate

[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate (PubChem CID 97254436) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
PubChem CID97254436
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)c1cc(C(N)=O)cn1C)C1CC1
InChIInChI=1S/C13H16N2O5/c1-15-6-8(11(14)16)5-9(15)12(17)20-10(7-3-4-7)13(18)19-2/h5-7,10H,3-4H2,1-2H3,(H2,14,16)/t10-/m0/s1
InChIKeyWIEIUXFBHHZUCD-JTQLQIEISA-N
XLogP0.23
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 97055873
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 71971776
1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 102559494
2-N-[2-(aminomethyl)cyclohexyl]-1-methylpyrrole-2,4-dicarboxamide
CID 119612147
2-N-[2-(aminomethyl)cyclohexyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride
CID 119612146
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 102559492
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 99592075
methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47337732
5-[(2S)-2-[(1S)-1-aminoethyl]piperidine-1-carbonyl]-1-methylpyrrole-3-carboxamide
CID 124569599
4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
CID 171713576
2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride
CID 119621202
[2-(cyclopropylamino)-2-oxoethyl] 4-acetyl-1-methylpyrrole-2-carboxylate
CID 27188579

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate (CID 97254436) is [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate is COC(=O)[C@@H](OC(=O)c1cc(C(N)=O)cn1C)C1CC1.
What is the InChIKey of [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The InChIKey is WIEIUXFBHHZUCD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O5/c1-15-6-8(11(14)16)5-9(15)12(17)20-10(7-3-4-7)13(18)19-2/h5-7,10H,3-4H2,1-2H3,(H2,14,16)/t10-/m0/s1.
What are the key properties of [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 97254436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).