methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate

C11H13F6NO3 — CID 103310501

IUPACmethyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)C(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C11H13F6NO3/c1-21-9(20)6-3-2-4-18(5-6)8(19)7(10(12,13)14)11(15,16)17/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyHSTBFIZAZLTPFX-LURJTMIESA-N
MW321.22 g/mol
LogP2.14
Rot. Bonds2

About methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate

methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate (PubChem CID 103310501) has the molecular formula C11H13F6NO3 and a molecular weight of 321.22 g/mol. Its IUPAC name is methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate
PubChem CID103310501
Molecular FormulaC11H13F6NO3
Molecular Weight321.22 g/mol
Exact Mass321.08
IUPAC Namemethyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)C(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C11H13F6NO3/c1-21-9(20)6-3-2-4-18(5-6)8(19)7(10(12,13)14)11(15,16)17/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyHSTBFIZAZLTPFX-LURJTMIESA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate
CID 115534218
methyl (3S)-1-[(2R)-2-aminopropanoyl]piperidine-3-carboxylate
CID 124508484
methyl 1-(2-hydroxy-2-methylpropanoyl)piperidine-3-carboxylate
CID 103430283
methyl (3S)-1-(2-propylpentanoyl)piperidine-3-carboxylate
CID 113329988
methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate
CID 113330700
methyl (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
CID 78919329
methyl 1-carbamoylpiperidine-3-carboxylate
CID 66776661
3-O-methyl 1-O-(2,2,2-trifluoroethyl) piperidine-1,3-dicarboxylate
CID 78924639
1-(3-aminopiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103308956
3,3,3-trifluoro-1-[3-(propylamino)piperidin-1-yl]-2-(trifluoromethyl)propan-1-one
CID 103308959
3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673
methyl (3S)-1-(4-methylpentanoyl)piperidine-3-carboxylate
CID 78919532

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate (CID 103310501) is methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)C(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate?
The InChIKey is HSTBFIZAZLTPFX-LURJTMIESA-N. The full InChI is InChI=1S/C11H13F6NO3/c1-21-9(20)6-3-2-4-18(5-6)8(19)7(10(12,13)14)11(15,16)17/h6-7H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate?
methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate has a molecular weight of 321.22 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 103310501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).