ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate

C17H21NO3 — CID 14469302

IUPACethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)cc(C)n1COCc1ccccc1
InChIInChI=1S/C17H21NO3/c1-4-21-17(19)16-13(2)10-14(3)18(16)12-20-11-15-8-6-5-7-9-15/h5-10H,4,11-12H2,1-3H3
InChIKeyVWZJYYJBNHALQJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.46
Rot. Bonds6

About ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate

ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate (PubChem CID 14469302) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate
PubChem CID14469302
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)cc(C)n1COCc1ccccc1
InChIInChI=1S/C17H21NO3/c1-4-21-17(19)16-13(2)10-14(3)18(16)12-20-11-15-8-6-5-7-9-15/h5-10H,4,11-12H2,1-3H3
InChIKeyVWZJYYJBNHALQJ-UHFFFAOYSA-N
XLogP3.46
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate (CID 14469302) is ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)cc(C)n1COCc1ccccc1.
What is the InChIKey of ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate?
The InChIKey is VWZJYYJBNHALQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-21-17(19)16-13(2)10-14(3)18(16)12-20-11-15-8-6-5-7-9-15/h5-10H,4,11-12H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 14469302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).