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

C19H23F2NO5 — CID 68500335

IUPACmethyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@H](Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C19H23F2NO5/c1-3-27-18(24)11-17(23)13-4-5-22(19(25)26-2)16(9-13)8-12-6-14(20)10-15(21)7-12/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3/t13-,16+/m0/s1
InChIKeyPDUZRGREAPTSFI-XJKSGUPXSA-N
MW383.39 g/mol
LogP2.88
Rot. Bonds6

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

methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (PubChem CID 68500335) has the molecular formula C19H23F2NO5 and a molecular weight of 383.39 g/mol. Its IUPAC name is methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
PubChem CID68500335
Molecular FormulaC19H23F2NO5
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC Namemethyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@H](Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C19H23F2NO5/c1-3-27-18(24)11-17(23)13-4-5-22(19(25)26-2)16(9-13)8-12-6-14(20)10-15(21)7-12/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3/t13-,16+/m0/s1
InChIKeyPDUZRGREAPTSFI-XJKSGUPXSA-N
XLogP2.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.88
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

2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66732241
methyl (2R,4S)-2-[(4-chlorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730477
methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 66734769
dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate
CID 160853085
methyl (2R,4S)-2-(cyclohexylmethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68503080
2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123225680
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
(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid
CID 141283032
methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730448
methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730446
methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 66731733

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The IUPAC name of methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (CID 68500335) is methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is CCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@H](Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The InChIKey is PDUZRGREAPTSFI-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H23F2NO5/c1-3-27-18(24)11-17(23)13-4-5-22(19(25)26-2)16(9-13)8-12-6-14(20)10-15(21)7-12/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate has a molecular weight of 383.39 g/mol, XLogP of 2.88, 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)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is sourced from PubChem (CID 68500335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).