methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate

C10H16F3NO2 — CID 171478940

IUPACmethyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(CCF)CCC1(F)F
InChIInChI=1S/C10H16F3NO2/c1-9(8(15)16-2)7-14(6-4-11)5-3-10(9,12)13/h3-7H2,1-2H3/t9-/m0/s1
InChIKeyGBMJWZRARVWJSP-VIFPVBQESA-N
MW239.24 g/mol
LogP1.48
Rot. Bonds3

About methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate

methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate (PubChem CID 171478940) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate
PubChem CID171478940
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Namemethyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(CCF)CCC1(F)F
InChIInChI=1S/C10H16F3NO2/c1-9(8(15)16-2)7-14(6-4-11)5-3-10(9,12)13/h3-7H2,1-2H3/t9-/m0/s1
InChIKeyGBMJWZRARVWJSP-VIFPVBQESA-N
XLogP1.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methylnipecotinic acid methyl ester
CID 15535
Ethyl 1-methylpiperidine-3-carboxylate
CID 97981
methyl (3S)-1-methylpiperidine-3-carboxylate
CID 641103
ethyl (3S)-1-methylpiperidine-3-carboxylate
CID 736035
Methyl N-methylnipecotate methobromide
CID 9881457
Piperidinium, 1-ethyl-3-(methoxycarbonyl)-1-methyl-, bromide
CID 3048291
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
Methyl 1-methyl-3-piperidinecarboxylate methobromide
CID 126959672
Methyl 3-(difluoromethyl)piperidine-3-carboxylate hydrochloride
CID 170917707
Ethyl 1-ethylpiperidine-3-carboxylate
CID 13905176
3-Piperidinecarboxylic acid, methyl ester, PFP
CID 615444
Ethyl 1-(2,2,2-trifluoroethyl)piperidine-3-carboxylate
CID 19622900

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate (CID 171478940) is methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate is COC(=O)[C@]1(C)CN(CCF)CCC1(F)F.
What is the InChIKey of methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate?
The InChIKey is GBMJWZRARVWJSP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-9(8(15)16-2)7-14(6-4-11)5-3-10(9,12)13/h3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate?
methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate has a molecular weight of 239.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4,4-difluoro-1-(2-fluoroethyl)-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 171478940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).