methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate

C12H19NO3 — CID 100961005

IUPACmethyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCCCCN1C(=O)C=C(C(=O)OC)C1(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-7-13-10(14)8-9(11(15)16-4)12(13,2)3/h8H,5-7H2,1-4H3
InChIKeyVBOXFHKUNFAWIY-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.51
Rot. Bonds4

About methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate

methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate (PubChem CID 100961005) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate
PubChem CID100961005
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCCCCN1C(=O)C=C(C(=O)OC)C1(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-7-13-10(14)8-9(11(15)16-4)12(13,2)3/h8H,5-7H2,1-4H3
InChIKeyVBOXFHKUNFAWIY-UHFFFAOYSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate (CID 100961005) is methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate is CCCCN1C(=O)C=C(C(=O)OC)C1(C)C.
What is the InChIKey of methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate?
The InChIKey is VBOXFHKUNFAWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-7-13-10(14)8-9(11(15)16-4)12(13,2)3/h8H,5-7H2,1-4H3.
What are the key properties of methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate?
methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-2,2-dimethyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 100961005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).