methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

C19H22F3NO5 — CID 66734769

IUPACmethyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)C(C(F)c2cc(F)cc(F)c2)C1
InChIInChI=1S/C19H22F3NO5/c1-3-28-17(25)10-16(24)11-4-5-23(19(26)27-2)15(8-11)18(22)12-6-13(20)9-14(21)7-12/h6-7,9,11,15,18H,3-5,8,10H2,1-2H3/t11-,15?,18?/m0/s1
InChIKeyPLILVDITHYWLPG-RVNWNWAHSA-N
MW401.38 g/mol
LogP3.34
Rot. Bonds6

About methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (PubChem CID 66734769) has the molecular formula C19H22F3NO5 and a molecular weight of 401.38 g/mol. Its IUPAC name is methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
PubChem CID66734769
Molecular FormulaC19H22F3NO5
Molecular Weight401.38 g/mol
Exact Mass401.15
IUPAC Namemethyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)C(C(F)c2cc(F)cc(F)c2)C1
InChIInChI=1S/C19H22F3NO5/c1-3-28-17(25)10-16(24)11-4-5-23(19(26)27-2)15(8-11)18(22)12-6-13(20)9-14(21)7-12/h6-7,9,11,15,18H,3-5,8,10H2,1-2H3/t11-,15?,18?/m0/s1
InChIKeyPLILVDITHYWLPG-RVNWNWAHSA-N
XLogP3.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The IUPAC name of methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (CID 66734769) is methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is CCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)C(C(F)c2cc(F)cc(F)c2)C1.
What is the InChIKey of methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The InChIKey is PLILVDITHYWLPG-RVNWNWAHSA-N. The full InChI is InChI=1S/C19H22F3NO5/c1-3-28-17(25)10-16(24)11-4-5-23(19(26)27-2)15(8-11)18(22)12-6-13(20)9-14(21)7-12/h6-7,9,11,15,18H,3-5,8,10H2,1-2H3/t11-,15?,18?/m0/s1.
What are the key properties of methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate has a molecular weight of 401.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is sourced from PubChem (CID 66734769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).