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

C19H24F2N2O4 — CID 25368919

IUPACethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)CNC(C)=O)C1
InChIInChI=1S/C19H24F2N2O4/c1-3-27-18(26)19(10-14-5-6-15(20)9-16(14)21)7-4-8-23(12-19)17(25)11-22-13(2)24/h5-6,9H,3-4,7-8,10-12H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyABUWSUPOOQGCJO-IBGZPJMESA-N
MW382.41 g/mol
LogP1.82
Rot. Bonds6

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

ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 25368919) has the molecular formula C19H24F2N2O4 and a molecular weight of 382.41 g/mol. Its IUPAC name is ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID25368919
Molecular FormulaC19H24F2N2O4
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Nameethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)CNC(C)=O)C1
InChIInChI=1S/C19H24F2N2O4/c1-3-27-18(26)19(10-14-5-6-15(20)9-16(14)21)7-4-8-23(12-19)17(25)11-22-13(2)24/h5-6,9H,3-4,7-8,10-12H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyABUWSUPOOQGCJO-IBGZPJMESA-N
XLogP1.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
CID 45233977
ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 26411465
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
CID 25453894
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 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate
CID 45250093
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 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 45230018
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 95207559

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate (CID 25368919) is ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)CNC(C)=O)C1.
What is the InChIKey of ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is ABUWSUPOOQGCJO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H24F2N2O4/c1-3-27-18(26)19(10-14-5-6-15(20)9-16(14)21)7-4-8-23(12-19)17(25)11-22-13(2)24/h5-6,9H,3-4,7-8,10-12H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 382.41 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 25368919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).