methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate

C9H14FNO2 — CID 178101314

IUPACmethyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CNCC/C1=C/F
InChIInChI=1S/C9H14FNO2/c1-9(8(12)13-2)6-11-4-3-7(9)5-10/h5,11H,3-4,6H2,1-2H3/b7-5-/t9-/m1/s1
InChIKeyYMMXWZLZNDLUEY-WILPJHFFSA-N
MW187.21 g/mol
LogP1.01
Rot. Bonds1

About methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate

methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate (PubChem CID 178101314) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate
PubChem CID178101314
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Namemethyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CNCC/C1=C/F
InChIInChI=1S/C9H14FNO2/c1-9(8(12)13-2)6-11-4-3-7(9)5-10/h5,11H,3-4,6H2,1-2H3/b7-5-/t9-/m1/s1
InChIKeyYMMXWZLZNDLUEY-WILPJHFFSA-N
XLogP1.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate (CID 178101314) is methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate is COC(=O)[C@]1(C)CNCC/C1=C/F.
What is the InChIKey of methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate?
The InChIKey is YMMXWZLZNDLUEY-WILPJHFFSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-9(8(12)13-2)6-11-4-3-7(9)5-10/h5,11H,3-4,6H2,1-2H3/b7-5-/t9-/m1/s1.
What are the key properties of methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate?
methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate has a molecular weight of 187.21 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 178101314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).