ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate

C11H17NO4 — CID 105421719

IUPACethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1CC(O)CO
InChIInChI=1S/C11H17NO4/c1-3-16-11(15)10-8(2)4-5-12(10)6-9(14)7-13/h4-5,9,13-14H,3,6-7H2,1-2H3
InChIKeyYBBHNRFQTPZUAO-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.33
Rot. Bonds5

About ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate

ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate (PubChem CID 105421719) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
PubChem CID105421719
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1CC(O)CO
InChIInChI=1S/C11H17NO4/c1-3-16-11(15)10-8(2)4-5-12(10)6-9(14)7-13/h4-5,9,13-14H,3,6-7H2,1-2H3
InChIKeyYBBHNRFQTPZUAO-UHFFFAOYSA-N
XLogP0.33
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate (CID 105421719) is ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate is CCOC(=O)c1c(C)ccn1CC(O)CO.
What is the InChIKey of ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate?
The InChIKey is YBBHNRFQTPZUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-16-11(15)10-8(2)4-5-12(10)6-9(14)7-13/h4-5,9,13-14H,3,6-7H2,1-2H3.
What are the key properties of ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate?
ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate is sourced from PubChem (CID 105421719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).