butyl 1-acetylpiperidine-4-carboxylate

C12H21NO3 — CID 112724765

IUPACbutyl 1-acetylpiperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(C)=O)CC1
InChIInChI=1S/C12H21NO3/c1-3-4-9-16-12(15)11-5-7-13(8-6-11)10(2)14/h11H,3-9H2,1-2H3
InChIKeyQVELIKRAUZJIJY-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.59
Rot. Bonds4

About butyl 1-acetylpiperidine-4-carboxylate

butyl 1-acetylpiperidine-4-carboxylate (PubChem CID 112724765) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is butyl 1-acetylpiperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 1-acetylpiperidine-4-carboxylate
PubChem CID112724765
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namebutyl 1-acetylpiperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(C)=O)CC1
InChIInChI=1S/C12H21NO3/c1-3-4-9-16-12(15)11-5-7-13(8-6-11)10(2)14/h11H,3-9H2,1-2H3
InChIKeyQVELIKRAUZJIJY-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-octanoylpiperidine-4-carboxylate
CID 91728400
hexyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78877614
hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate
CID 78877062
1-O-methyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742588
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
nonyl 1-prop-2-enoylpiperidine-4-carboxylate
CID 91738806
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
4-O-hexyl 1-O-prop-2-enyl piperidine-1,4-dicarboxylate
CID 91734422
heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
CID 91740781
1-O-prop-2-enyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742586
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073

Frequently Asked Questions

What is the IUPAC name of butyl 1-acetylpiperidine-4-carboxylate?
The IUPAC name of butyl 1-acetylpiperidine-4-carboxylate (CID 112724765) is butyl 1-acetylpiperidine-4-carboxylate.
What is the SMILES notation for butyl 1-acetylpiperidine-4-carboxylate?
The canonical SMILES for butyl 1-acetylpiperidine-4-carboxylate is CCCCOC(=O)C1CCN(C(C)=O)CC1.
What is the InChIKey of butyl 1-acetylpiperidine-4-carboxylate?
The InChIKey is QVELIKRAUZJIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-4-9-16-12(15)11-5-7-13(8-6-11)10(2)14/h11H,3-9H2,1-2H3.
What are the key properties of butyl 1-acetylpiperidine-4-carboxylate?
butyl 1-acetylpiperidine-4-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-acetylpiperidine-4-carboxylate is sourced from PubChem (CID 112724765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).