ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

C20H28F2N2O3 — CID 26411465

IUPACethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCCCNC(=O)N1CCC[C@@](Cc2ccc(F)cc2F)(C(=O)OCC)C1
InChIInChI=1S/C20H28F2N2O3/c1-3-5-10-23-19(26)24-11-6-9-20(14-24,18(25)27-4-2)13-15-7-8-16(21)12-17(15)22/h7-8,12H,3-6,9-11,13-14H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyHYZBPQWGXZBIKY-FQEVSTJZSA-N
MW382.45 g/mol
LogP3.66
Rot. Bonds7

About ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 26411465) has the molecular formula C20H28F2N2O3 and a molecular weight of 382.45 g/mol. Its IUPAC name is ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID26411465
Molecular FormulaC20H28F2N2O3
Molecular Weight382.45 g/mol
Exact Mass382.21
IUPAC Nameethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCCCNC(=O)N1CCC[C@@](Cc2ccc(F)cc2F)(C(=O)OCC)C1
InChIInChI=1S/C20H28F2N2O3/c1-3-5-10-23-19(26)24-11-6-9-20(14-24,18(25)27-4-2)13-15-7-8-16(21)12-17(15)22/h7-8,12H,3-6,9-11,13-14H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyHYZBPQWGXZBIKY-FQEVSTJZSA-N
XLogP3.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 25368919
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
CID 45233977
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 45224019
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 25458532
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
CID 25453894
ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate
CID 45250093
ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 45230018
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate
CID 45216972
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 45204834
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
CID 45252837
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 42393007
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 95207559

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate (CID 26411465) is ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate is CCCCNC(=O)N1CCC[C@@](Cc2ccc(F)cc2F)(C(=O)OCC)C1.
What is the InChIKey of ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is HYZBPQWGXZBIKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28F2N2O3/c1-3-5-10-23-19(26)24-11-6-9-20(14-24,18(25)27-4-2)13-15-7-8-16(21)12-17(15)22/h7-8,12H,3-6,9-11,13-14H2,1-2H3,(H,23,26)/t20-/m0/s1.
What are the key properties of ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 26411465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).