methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride

C9H14ClF2NO2 — CID 171478937

IUPACmethyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@]1(C)CNCCC1=C(F)F.Cl
InChIInChI=1S/C9H13F2NO2.ClH/c1-9(8(13)14-2)5-12-4-3-6(9)7(10)11;/h12H,3-5H2,1-2H3;1H/t9-;/m1./s1
InChIKeyKTBMTBVMWKFDJX-SBSPUUFOSA-N
MW241.66 g/mol
LogP1.73
Rot. Bonds1

About methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride

methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride (PubChem CID 171478937) has the molecular formula C9H14ClF2NO2 and a molecular weight of 241.66 g/mol. Its IUPAC name is methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride
PubChem CID171478937
Molecular FormulaC9H14ClF2NO2
Molecular Weight241.66 g/mol
Exact Mass241.07
IUPAC Namemethyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@]1(C)CNCCC1=C(F)F.Cl
InChIInChI=1S/C9H13F2NO2.ClH/c1-9(8(13)14-2)5-12-4-3-6(9)7(10)11;/h12H,3-5H2,1-2H3;1H/t9-;/m1./s1
InChIKeyKTBMTBVMWKFDJX-SBSPUUFOSA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.66
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride (CID 171478937) is methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride is COC(=O)[C@]1(C)CNCCC1=C(F)F.Cl.
What is the InChIKey of methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride?
The InChIKey is KTBMTBVMWKFDJX-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H13F2NO2.ClH/c1-9(8(13)14-2)5-12-4-3-6(9)7(10)11;/h12H,3-5H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride?
methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride has a molecular weight of 241.66 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 171478937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).