ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate

C8H13NO3 — CID 167739132

IUPACethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1CCN=C1OC
InChIInChI=1S/C8H13NO3/c1-3-12-8(10)6-4-5-9-7(6)11-2/h6H,3-5H2,1-2H3
InChIKeyWQOHCGMUXIUBAR-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.61
Rot. Bonds2

About ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate

ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate (PubChem CID 167739132) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate
PubChem CID167739132
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1CCN=C1OC
InChIInChI=1S/C8H13NO3/c1-3-12-8(10)6-4-5-9-7(6)11-2/h6H,3-5H2,1-2H3
InChIKeyWQOHCGMUXIUBAR-UHFFFAOYSA-N
XLogP0.61
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3,4-dihydro-2H-pyrrole-4-carboxylate
CID 45089954
2-ethoxy-4,5-dihydro-3H-pyrrole-3-carboxylic acid ethyl ester
CID 57713875
methyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate
CID 66838738
Ethyl 5-ethoxy-3,3-dimethyl-3,4-dihydro-2h-pyrrole-4-carboxylate
CID 68792080
Methyl 4-(methoxymethyl)-2,3-dihydropyrrole-4-carboxylate
CID 143488472
propan-2-yl 3,4-dihydro-2H-pyrrole-4-carboxylate
CID 150226581
propyl 3,4-dihydro-2H-pyrrole-4-carboxylate
CID 157068029
methyl 5-ethoxy-3-propan-2-yl-3,4-dihydro-2H-pyrrole-4-carboxylate
CID 45094329
dimethyl (3R,4R)-5-ethoxy-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
CID 101099921
2-(2-Propan-2-yl-4,5-dihydro-1,3-oxazol-5-yl)acetic acid
CID 115060783
2-[2-(2-Methylpropyl)-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060808
ethyl (4R)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate
CID 129394498

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate (CID 167739132) is ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate is CCOC(=O)C1CCN=C1OC.
What is the InChIKey of ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate?
The InChIKey is WQOHCGMUXIUBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-12-8(10)6-4-5-9-7(6)11-2/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate?
ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3,4-dihydro-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 167739132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).