ethyl 1-fluoro-4-methylpiperidine-4-carboxylate

C9H16FNO2 — CID 151731264

IUPACethyl 1-fluoro-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(F)CC1
InChIInChI=1S/C9H16FNO2/c1-3-13-8(12)9(2)4-6-11(10)7-5-9/h3-7H2,1-2H3
InChIKeyRKPKFHJECOBWHB-UHFFFAOYSA-N
MW189.23 g/mol
LogP1.54
Rot. Bonds2

About ethyl 1-fluoro-4-methylpiperidine-4-carboxylate

ethyl 1-fluoro-4-methylpiperidine-4-carboxylate (PubChem CID 151731264) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is ethyl 1-fluoro-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-fluoro-4-methylpiperidine-4-carboxylate
PubChem CID151731264
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Nameethyl 1-fluoro-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(F)CC1
InChIInChI=1S/C9H16FNO2/c1-3-13-8(12)9(2)4-6-11(10)7-5-9/h3-7H2,1-2H3
InChIKeyRKPKFHJECOBWHB-UHFFFAOYSA-N
XLogP1.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-fluoro-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-fluoro-4-methylpiperidine-4-carboxylate (CID 151731264) is ethyl 1-fluoro-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-fluoro-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-fluoro-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(F)CC1.
What is the InChIKey of ethyl 1-fluoro-4-methylpiperidine-4-carboxylate?
The InChIKey is RKPKFHJECOBWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-3-13-8(12)9(2)4-6-11(10)7-5-9/h3-7H2,1-2H3.
What are the key properties of ethyl 1-fluoro-4-methylpiperidine-4-carboxylate?
ethyl 1-fluoro-4-methylpiperidine-4-carboxylate has a molecular weight of 189.23 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-fluoro-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 151731264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).