ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate

C8H13NO3 — CID 14667722

IUPACethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCCOC(=O)N1CC=C(CO)C1
InChIInChI=1S/C8H13NO3/c1-2-12-8(11)9-4-3-7(5-9)6-10/h3,10H,2,4-6H2,1H3
InChIKeyHFMUOKAVEDFMJQ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.38
Rot. Bonds2

About ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate

ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 14667722) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID14667722
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCCOC(=O)N1CC=C(CO)C1
InChIInChI=1S/C8H13NO3/c1-2-12-8(11)9-4-3-7(5-9)6-10/h3,10H,2,4-6H2,1H3
InChIKeyHFMUOKAVEDFMJQ-UHFFFAOYSA-N
XLogP0.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate (CID 14667722) is ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate is CCOC(=O)N1CC=C(CO)C1.
What is the InChIKey of ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is HFMUOKAVEDFMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-12-8(11)9-4-3-7(5-9)6-10/h3,10H,2,4-6H2,1H3.
What are the key properties of ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate?
ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 14667722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).