methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate

C9H13NO3 — CID 15857420

IUPACmethyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate
SMILESCCCN1CC(C(=O)OC)=CC1=O
InChIInChI=1S/C9H13NO3/c1-3-4-10-6-7(5-8(10)11)9(12)13-2/h5H,3-4,6H2,1-2H3
InChIKeyGKMHJNPIVXVPKF-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.34
Rot. Bonds3

About methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate

methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate (PubChem CID 15857420) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate
PubChem CID15857420
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate
SMILESCCCN1CC(C(=O)OC)=CC1=O
InChIInChI=1S/C9H13NO3/c1-3-4-10-6-7(5-8(10)11)9(12)13-2/h5H,3-4,6H2,1-2H3
InChIKeyGKMHJNPIVXVPKF-UHFFFAOYSA-N
XLogP0.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl 3-ethyl 2,5-dihydro-1H-pyrrole-1,3-dicarboxylate
CID 53888126
1-Butyl-5-oxo-2,5-dihydro-1h-pyrrole-3-carboxylic acid methyl ester
CID 11769448
Maleimidopropyl methacrylate
CID 89428893
4-Ethoxycarbonyl-3-pyrrolin-2-one
CID 129781076
ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate
CID 143930726
methyl 5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylate
CID 176098907
dimethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11694097
dimethyl (Z)-2-[(dimethylamino)methyl]but-2-enedioate
CID 134861649
dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate
CID 10609451
methyl 1-(2-ethoxy-2-oxoethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 11053368
methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate
CID 13496259
methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate
CID 15857421

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate (CID 15857420) is methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate is CCCN1CC(C(=O)OC)=CC1=O.
What is the InChIKey of methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate?
The InChIKey is GKMHJNPIVXVPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-10-6-7(5-8(10)11)9(12)13-2/h5H,3-4,6H2,1-2H3.
What are the key properties of methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate?
methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 15857420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).