tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C24H28F2N2O4 — CID 86760587

IUPACtert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC(Oc2ccc(F)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C24H28F2N2O4/c1-24(2,3)32-23(30)27-21(16-7-5-4-6-8-16)22(29)28-13-11-17(12-14-28)31-18-9-10-19(25)20(26)15-18/h4-10,15,17,21H,11-14H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyXELMKIWRBGHELP-NRFANRHFSA-N
MW446.49 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 86760587) has the molecular formula C24H28F2N2O4 and a molecular weight of 446.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID86760587
Molecular FormulaC24H28F2N2O4
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Nametert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC(Oc2ccc(F)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C24H28F2N2O4/c1-24(2,3)32-23(30)27-21(16-7-5-4-6-8-16)22(29)28-13-11-17(12-14-28)31-18-9-10-19(25)20(26)15-18/h4-10,15,17,21H,11-14H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyXELMKIWRBGHELP-NRFANRHFSA-N
XLogP4.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 86663509
[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 118135582
tert-butyl N-[(2S)-1-oxo-1-(4-pyridin-4-yloxypiperidin-1-yl)propan-2-yl]carbamate
CID 124727874
2-(3,4-difluorophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119544183
tert-butyl N-(2-oxo-1-phenyl-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)carbamate
CID 67769577
tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 22853652
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
4-methoxy-N-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-4-yloxypiperidin-1-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 172717064
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate
CID 91345878
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
[4-(3,4-difluorophenoxy)piperidin-1-yl]-piperazin-1-ylmethanone
CID 143176326
[4-(3,4-difluorophenoxy)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 84561785

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 86760587) is tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC(Oc2ccc(F)c(F)c2)CC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is XELMKIWRBGHELP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28F2N2O4/c1-24(2,3)32-23(30)27-21(16-7-5-4-6-8-16)22(29)28-13-11-17(12-14-28)31-18-9-10-19(25)20(26)15-18/h4-10,15,17,21H,11-14H2,1-3H3,(H,27,30)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 446.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 86760587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).