butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

C10H17NO3 — CID 87587903

IUPACbutyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCCCCOC(=O)C1(C)CCC=[N+]1[O-]
InChIInChI=1S/C10H17NO3/c1-3-4-8-14-9(12)10(2)6-5-7-11(10)13/h7H,3-6,8H2,1-2H3
InChIKeyPWUQSJRCJJYOND-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.46
Rot. Bonds4

About butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (PubChem CID 87587903) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Namebutyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
PubChem CID87587903
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namebutyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCCCCOC(=O)C1(C)CCC=[N+]1[O-]
InChIInChI=1S/C10H17NO3/c1-3-4-8-14-9(12)10(2)6-5-7-11(10)13/h7H,3-6,8H2,1-2H3
InChIKeyPWUQSJRCJJYOND-UHFFFAOYSA-N
XLogP1.46
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The IUPAC name of butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (CID 87587903) is butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.
What is the SMILES notation for butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The canonical SMILES for butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is CCCCOC(=O)C1(C)CCC=[N+]1[O-].
What is the InChIKey of butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The InChIKey is PWUQSJRCJJYOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-4-8-14-9(12)10(2)6-5-7-11(10)13/h7H,3-6,8H2,1-2H3.
What are the key properties of butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 87587903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).