tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate

C21H30F2N2O3 — CID 53322450

IUPACtert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
SMILESCC(CNC(=O)Cc1cc(F)ccc1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30F2N2O3/c1-14(13-24-19(26)12-16-11-17(22)5-6-18(16)23)15-7-9-25(10-8-15)20(27)28-21(2,3)4/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,24,26)
InChIKeyXPRLUTOXZSRZQR-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate (PubChem CID 53322450) has the molecular formula C21H30F2N2O3 and a molecular weight of 396.48 g/mol. Its IUPAC name is tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
PubChem CID53322450
Molecular FormulaC21H30F2N2O3
Molecular Weight396.48 g/mol
Exact Mass396.22
IUPAC Nametert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
SMILESCC(CNC(=O)Cc1cc(F)ccc1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30F2N2O3/c1-14(13-24-19(26)12-16-11-17(22)5-6-18(16)23)15-7-9-25(10-8-15)20(27)28-21(2,3)4/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,24,26)
InChIKeyXPRLUTOXZSRZQR-UHFFFAOYSA-N
XLogP3.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
2-cyclopropyl-N-[(2,5-difluorophenyl)methyl]propan-1-amine
CID 115592592
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 3-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
CID 107092308
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 44592508
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
tert-butyl 3-[2-(2-chloro-4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 107092862
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000
tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate
CID 58221982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate (CID 53322450) is tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate is CC(CNC(=O)Cc1cc(F)ccc1F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The InChIKey is XPRLUTOXZSRZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O3/c1-14(13-24-19(26)12-16-11-17(22)5-6-18(16)23)15-7-9-25(10-8-15)20(27)28-21(2,3)4/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53322450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).