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

C10H17F2NO2 — CID 171479053

IUPACmethyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate
SMILESCCN1CCC(F)(F)[C@](C)(C(=O)OC)C1
InChIInChI=1S/C10H17F2NO2/c1-4-13-6-5-10(11,12)9(2,7-13)8(14)15-3/h4-7H2,1-3H3/t9-/m0/s1
InChIKeyQVRASLFDUOEYLF-VIFPVBQESA-N
MW221.25 g/mol
LogP1.53
Rot. Bonds2

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

methyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate (PubChem CID 171479053) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is methyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate
PubChem CID171479053
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Namemethyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate
SMILESCCN1CCC(F)(F)[C@](C)(C(=O)OC)C1
InChIInChI=1S/C10H17F2NO2/c1-4-13-6-5-10(11,12)9(2,7-13)8(14)15-3/h4-7H2,1-3H3/t9-/m0/s1
InChIKeyQVRASLFDUOEYLF-VIFPVBQESA-N
XLogP1.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate (CID 171479053) is methyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate is CCN1CCC(F)(F)[C@](C)(C(=O)OC)C1.
What is the InChIKey of methyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate?
The InChIKey is QVRASLFDUOEYLF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-4-13-6-5-10(11,12)9(2,7-13)8(14)15-3/h4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate?
methyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate has a molecular weight of 221.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-ethyl-4,4-difluoro-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 171479053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).