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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).