methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate

C16H14N4O4 — CID 168549182

IUPACmethyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1N1CCOC1=O
InChIInChI=1S/C16H14N4O4/c1-23-15(21)14-13(18)10(8-17)9-20(14)12-5-3-2-4-11(12)19-6-7-24-16(19)22/h2-5,9H,6-7,18H2,1H3
InChIKeyDSIKKHZTGBOHQX-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.67
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 168549182) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
PubChem CID168549182
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1N1CCOC1=O
InChIInChI=1S/C16H14N4O4/c1-23-15(21)14-13(18)10(8-17)9-20(14)12-5-3-2-4-11(12)19-6-7-24-16(19)22/h2-5,9H,6-7,18H2,1H3
InChIKeyDSIKKHZTGBOHQX-UHFFFAOYSA-N
XLogP1.67
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid
CID 168549355
methyl 3-amino-4-cyano-1-[2-[(2-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547141
methyl 3-amino-4-cyano-1-[2-(morpholin-4-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168547948
methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168547814
methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate
CID 168549448
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-[2-(5-methylfuran-2-yl)phenyl]pyrrole-2-carboxylate
CID 168547447
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate (CID 168549182) is methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1N1CCOC1=O.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is DSIKKHZTGBOHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-23-15(21)14-13(18)10(8-17)9-20(14)12-5-3-2-4-11(12)19-6-7-24-16(19)22/h2-5,9H,6-7,18H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).