dimethyl 2-pyrrol-1-ylbutanedioate

C10H13NO4 — CID 10774844

IUPACdimethyl 2-pyrrol-1-ylbutanedioate
SMILESCOC(=O)CC(C(=O)OC)n1cccc1
InChIInChI=1S/C10H13NO4/c1-14-9(12)7-8(10(13)15-2)11-5-3-4-6-11/h3-6,8H,7H2,1-2H3
InChIKeyGUDPYHUUWLXMBT-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.77
Rot. Bonds4

About dimethyl 2-pyrrol-1-ylbutanedioate

dimethyl 2-pyrrol-1-ylbutanedioate (PubChem CID 10774844) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is dimethyl 2-pyrrol-1-ylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-pyrrol-1-ylbutanedioate
PubChem CID10774844
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namedimethyl 2-pyrrol-1-ylbutanedioate
SMILESCOC(=O)CC(C(=O)OC)n1cccc1
InChIInChI=1S/C10H13NO4/c1-14-9(12)7-8(10(13)15-2)11-5-3-4-6-11/h3-6,8H,7H2,1-2H3
InChIKeyGUDPYHUUWLXMBT-UHFFFAOYSA-N
XLogP0.77
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-pyrrol-1-ylbutanedioate?
The IUPAC name of dimethyl 2-pyrrol-1-ylbutanedioate (CID 10774844) is dimethyl 2-pyrrol-1-ylbutanedioate.
What is the SMILES notation for dimethyl 2-pyrrol-1-ylbutanedioate?
The canonical SMILES for dimethyl 2-pyrrol-1-ylbutanedioate is COC(=O)CC(C(=O)OC)n1cccc1.
What is the InChIKey of dimethyl 2-pyrrol-1-ylbutanedioate?
The InChIKey is GUDPYHUUWLXMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-14-9(12)7-8(10(13)15-2)11-5-3-4-6-11/h3-6,8H,7H2,1-2H3.
What are the key properties of dimethyl 2-pyrrol-1-ylbutanedioate?
dimethyl 2-pyrrol-1-ylbutanedioate has a molecular weight of 211.22 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-pyrrol-1-ylbutanedioate is sourced from PubChem (CID 10774844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).