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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Related Compounds

4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one
CID 102404827
methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate
CID 117022920
methyl 3-butyl-4,6-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42632149
methyl 1-butylimidazole-2-carboxylate
CID 137346516
methyl 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylate
CID 11356547
methyl 5-bromo-1-butyl-2-oxopyridine-3-carboxylate
CID 165416851
methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate
CID 4651737
4-(2-hydroxy-3-methoxy-2-methoxycarbonyl-5-oxopyrrol-1-yl)butanoic acid
CID 10891031
ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate
CID 141157587
methyl (4aR)-4-hydroxy-4a-methyl-2-oxo-1-pentyl-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 90433939
methyl benzoate;pentane
CID 142510193
methyl 1-tetradecylpyrrole-3-carboxylate
CID 155368040

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).