methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

C13H19F2NO5 — CID 131730446

IUPACmethyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@@H](C(F)F)C1
InChIInChI=1S/C13H19F2NO5/c1-3-21-11(18)7-10(17)8-4-5-16(13(19)20-2)9(6-8)12(14)15/h8-9,12H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyXRMCAEWPEZUNQU-DTWKUNHWSA-N
MW307.29 g/mol
LogP1.62
Rot. Bonds5

About methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (PubChem CID 131730446) has the molecular formula C13H19F2NO5 and a molecular weight of 307.29 g/mol. Its IUPAC name is methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
PubChem CID131730446
Molecular FormulaC13H19F2NO5
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Namemethyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@@H](C(F)F)C1
InChIInChI=1S/C13H19F2NO5/c1-3-21-11(18)7-10(17)8-4-5-16(13(19)20-2)9(6-8)12(14)15/h8-9,12H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyXRMCAEWPEZUNQU-DTWKUNHWSA-N
XLogP1.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 66734769
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 66731991
methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 68503034
methyl (2R,4S)-2-(cyclohexylmethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68503080
methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730448
methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68500335
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 66732092
methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 66731733
methyl (2R,4S)-2-[(4-chlorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730477
2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 158663227
1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66732667
4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 67082647

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The IUPAC name of methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (CID 131730446) is methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is CCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@@H](C(F)F)C1.
What is the InChIKey of methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The InChIKey is XRMCAEWPEZUNQU-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H19F2NO5/c1-3-21-11(18)7-10(17)8-4-5-16(13(19)20-2)9(6-8)12(14)15/h8-9,12H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate has a molecular weight of 307.29 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is sourced from PubChem (CID 131730446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).