ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate

C20H23F2N3O4 — CID 26327404

IUPACethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)Cc2nonc2C)C1
InChIInChI=1S/C20H23F2N3O4/c1-3-28-19(27)20(11-14-5-6-15(21)9-16(14)22)7-4-8-25(12-20)18(26)10-17-13(2)23-29-24-17/h5-6,9H,3-4,7-8,10-12H2,1-2H3/t20-/m0/s1
InChIKeyZGRFNYLCZNGGMD-FQEVSTJZSA-N
MW407.42 g/mol
LogP2.61
Rot. Bonds6

About ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate

ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate (PubChem CID 26327404) has the molecular formula C20H23F2N3O4 and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate
PubChem CID26327404
Molecular FormulaC20H23F2N3O4
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Nameethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)Cc2nonc2C)C1
InChIInChI=1S/C20H23F2N3O4/c1-3-28-19(27)20(11-14-5-6-15(21)9-16(14)22)7-4-8-25(12-20)18(26)10-17-13(2)23-29-24-17/h5-6,9H,3-4,7-8,10-12H2,1-2H3/t20-/m0/s1
InChIKeyZGRFNYLCZNGGMD-FQEVSTJZSA-N
XLogP2.61
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate (CID 26327404) is ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)Cc2nonc2C)C1.
What is the InChIKey of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is ZGRFNYLCZNGGMD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23F2N3O4/c1-3-28-19(27)20(11-14-5-6-15(21)9-16(14)22)7-4-8-25(12-20)18(26)10-17-13(2)23-29-24-17/h5-6,9H,3-4,7-8,10-12H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate?
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 26327404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).