tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate

C23H26F2N2O3 — CID 70276657

IUPACtert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(=O)N(Cc2ccccc2)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C23H26F2N2O3/c1-23(2,3)30-22(29)26-19-11-12-20(28)27(14-15-7-5-4-6-8-15)21(19)17-13-16(24)9-10-18(17)25/h4-10,13,19,21H,11-12,14H2,1-3H3,(H,26,29)/t19?,21-/m1/s1
InChIKeyIEXNTCUXHDJZJZ-VGAJERRHSA-N
MW416.47 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate

tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate (PubChem CID 70276657) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate
PubChem CID70276657
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nametert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(=O)N(Cc2ccccc2)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C23H26F2N2O3/c1-23(2,3)30-22(29)26-19-11-12-20(28)27(14-15-7-5-4-6-8-15)21(19)17-13-16(24)9-10-18(17)25/h4-10,13,19,21H,11-12,14H2,1-3H3,(H,26,29)/t19?,21-/m1/s1
InChIKeyIEXNTCUXHDJZJZ-VGAJERRHSA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate (CID 70276657) is tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCC(=O)N(Cc2ccccc2)[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate?
The InChIKey is IEXNTCUXHDJZJZ-VGAJERRHSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-23(2,3)30-22(29)26-19-11-12-20(28)27(14-15-7-5-4-6-8-15)21(19)17-13-16(24)9-10-18(17)25/h4-10,13,19,21H,11-12,14H2,1-3H3,(H,26,29)/t19?,21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate?
tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate has a molecular weight of 416.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 70276657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).