ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate

C17H28N2O4 — CID 3236642

IUPACethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCCCOC(C)C)c(C)n1C
InChIInChI=1S/C17H28N2O4/c1-7-22-17(21)15-12(4)14(13(5)19(15)6)16(20)18-9-8-10-23-11(2)3/h11H,7-10H2,1-6H3,(H,18,20)
InChIKeyVSIWUZXVEOKSIP-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.36
Rot. Bonds8

About ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate (PubChem CID 3236642) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate
PubChem CID3236642
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nameethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCCCOC(C)C)c(C)n1C
InChIInChI=1S/C17H28N2O4/c1-7-22-17(21)15-12(4)14(13(5)19(15)6)16(20)18-9-8-10-23-11(2)3/h11H,7-10H2,1-6H3,(H,18,20)
InChIKeyVSIWUZXVEOKSIP-UHFFFAOYSA-N
XLogP2.36
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate (CID 3236642) is ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCCCOC(C)C)c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate?
The InChIKey is VSIWUZXVEOKSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-7-22-17(21)15-12(4)14(13(5)19(15)6)16(20)18-9-8-10-23-11(2)3/h11H,7-10H2,1-6H3,(H,18,20).
What are the key properties of ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 3236642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).