ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

C20H27F2N3O3 — CID 57394608

IUPACethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C20H27F2N3O3/c1-2-28-20(27)24-10-7-16(8-11-24)25-9-3-4-15(13-25)23-19(26)14-5-6-17(21)18(22)12-14/h5-6,12,15-16H,2-4,7-11,13H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyIJQXDFSCRFNWAM-OAHLLOKOSA-N
MW395.45 g/mol
LogP2.78
Rot. Bonds4

About ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 57394608) has the molecular formula C20H27F2N3O3 and a molecular weight of 395.45 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID57394608
Molecular FormulaC20H27F2N3O3
Molecular Weight395.45 g/mol
Exact Mass395.20
IUPAC Nameethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C20H27F2N3O3/c1-2-28-20(27)24-10-7-16(8-11-24)25-9-3-4-15(13-25)23-19(26)14-5-6-17(21)18(22)12-14/h5-6,12,15-16H,2-4,7-11,13H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyIJQXDFSCRFNWAM-OAHLLOKOSA-N
XLogP2.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate (CID 57394608) is ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is IJQXDFSCRFNWAM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27F2N3O3/c1-2-28-20(27)24-10-7-16(8-11-24)25-9-3-4-15(13-25)23-19(26)14-5-6-17(21)18(22)12-14/h5-6,12,15-16H,2-4,7-11,13H2,1H3,(H,23,26)/t15-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 395.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 57394608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).