methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate

C9H14FNO3 — CID 89153240

IUPACmethyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC=O)C(F)C1
InChIInChI=1S/C9H14FNO3/c1-14-9(13)11-4-2-7(3-5-12)8(10)6-11/h5,7-8H,2-4,6H2,1H3
InChIKeyXJFXKHUAFOOOQU-UHFFFAOYSA-N
MW203.21 g/mol
LogP1.00
Rot. Bonds2

About methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate

methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 89153240) has the molecular formula C9H14FNO3 and a molecular weight of 203.21 g/mol. Its IUPAC name is methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate
PubChem CID89153240
Molecular FormulaC9H14FNO3
Molecular Weight203.21 g/mol
Exact Mass203.10
IUPAC Namemethyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC=O)C(F)C1
InChIInChI=1S/C9H14FNO3/c1-14-9(13)11-4-2-7(3-5-12)8(10)6-11/h5,7-8H,2-4,6H2,1H3
InChIKeyXJFXKHUAFOOOQU-UHFFFAOYSA-N
XLogP1.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-fluoro-4-(2-oxoethyl)piperidine-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

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate (CID 89153240) is methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate is COC(=O)N1CCC(CC=O)C(F)C1.
What is the InChIKey of methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is XJFXKHUAFOOOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO3/c1-14-9(13)11-4-2-7(3-5-12)8(10)6-11/h5,7-8H,2-4,6H2,1H3.
What are the key properties of methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate?
methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 203.21 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89153240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).