butyl 1-oxidopiperidin-1-ium-1-carboxylate

C10H19NO3 — CID 87435575

IUPACbutyl 1-oxidopiperidin-1-ium-1-carboxylate
SMILESCCCCOC(=O)[N+]1([O-])CCCCC1
InChIInChI=1S/C10H19NO3/c1-2-3-9-14-10(12)11(13)7-5-4-6-8-11/h2-9H2,1H3
InChIKeyGSNSATDKNMMJBC-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.42
Rot. Bonds3

About butyl 1-oxidopiperidin-1-ium-1-carboxylate

butyl 1-oxidopiperidin-1-ium-1-carboxylate (PubChem CID 87435575) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is butyl 1-oxidopiperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-oxidopiperidin-1-ium-1-carboxylate
PubChem CID87435575
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Namebutyl 1-oxidopiperidin-1-ium-1-carboxylate
SMILESCCCCOC(=O)[N+]1([O-])CCCCC1
InChIInChI=1S/C10H19NO3/c1-2-3-9-14-10(12)11(13)7-5-4-6-8-11/h2-9H2,1H3
InChIKeyGSNSATDKNMMJBC-UHFFFAOYSA-N
XLogP2.42
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.42
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_2', 'substructure': 'N/A'}

Analyze butyl 1-oxidopiperidin-1-ium-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945
butyl 4-dimethoxyboranylbenzoate
CID 11107747
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
acetic acid;butyl acetate
CID 158450873
butyl N,N-dicyclohexylcarbamate
CID 13416417
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl hydrogen carbonate
CID 157271096
butyl 2-acetyl-3-oxobutanoate
CID 4571459
CID 57489595
CID 57489595

Frequently Asked Questions

What is the IUPAC name of butyl 1-oxidopiperidin-1-ium-1-carboxylate?
The IUPAC name of butyl 1-oxidopiperidin-1-ium-1-carboxylate (CID 87435575) is butyl 1-oxidopiperidin-1-ium-1-carboxylate.
What is the SMILES notation for butyl 1-oxidopiperidin-1-ium-1-carboxylate?
The canonical SMILES for butyl 1-oxidopiperidin-1-ium-1-carboxylate is CCCCOC(=O)[N+]1([O-])CCCCC1.
What is the InChIKey of butyl 1-oxidopiperidin-1-ium-1-carboxylate?
The InChIKey is GSNSATDKNMMJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-2-3-9-14-10(12)11(13)7-5-4-6-8-11/h2-9H2,1H3.
What are the key properties of butyl 1-oxidopiperidin-1-ium-1-carboxylate?
butyl 1-oxidopiperidin-1-ium-1-carboxylate has a molecular weight of 201.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-oxidopiperidin-1-ium-1-carboxylate is sourced from PubChem (CID 87435575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).