methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate

C12H16FNO3 — CID 171798848

IUPACmethyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCC(=CF)CC2)CC1
InChIInChI=1S/C12H16FNO3/c1-17-11(16)12(4-5-12)10(15)14-6-2-9(8-13)3-7-14/h8H,2-7H2,1H3
InChIKeyLYSWOBWAWJEBOU-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.42
Rot. Bonds2

About methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate

methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate (PubChem CID 171798848) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate
PubChem CID171798848
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Namemethyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCC(=CF)CC2)CC1
InChIInChI=1S/C12H16FNO3/c1-17-11(16)12(4-5-12)10(15)14-6-2-9(8-13)3-7-14/h8H,2-7H2,1H3
InChIKeyLYSWOBWAWJEBOU-UHFFFAOYSA-N
XLogP1.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate (CID 171798848) is methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N2CCC(=CF)CC2)CC1.
What is the InChIKey of methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is LYSWOBWAWJEBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-17-11(16)12(4-5-12)10(15)14-6-2-9(8-13)3-7-14/h8H,2-7H2,1H3.
What are the key properties of methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 241.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(fluoromethylidene)piperidine-1-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 171798848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).