tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate

C23H27F2N3O3 — CID 70277684

IUPACtert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(=O)N(CCc2ccccn2)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C23H27F2N3O3/c1-23(2,3)31-22(30)27-19-9-10-20(29)28(13-11-16-6-4-5-12-26-16)21(19)17-14-15(24)7-8-18(17)25/h4-8,12,14,19,21H,9-11,13H2,1-3H3,(H,27,30)/t19?,21-/m1/s1
InChIKeySAFJWQWXMOMNTG-VGAJERRHSA-N
MW431.48 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate

tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate (PubChem CID 70277684) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate
PubChem CID70277684
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Nametert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(=O)N(CCc2ccccn2)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C23H27F2N3O3/c1-23(2,3)31-22(30)27-19-9-10-20(29)28(13-11-16-6-4-5-12-26-16)21(19)17-14-15(24)7-8-18(17)25/h4-8,12,14,19,21H,9-11,13H2,1-3H3,(H,27,30)/t19?,21-/m1/s1
InChIKeySAFJWQWXMOMNTG-VGAJERRHSA-N
XLogP4.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate (CID 70277684) is tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCC(=O)N(CCc2ccccn2)[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate?
The InChIKey is SAFJWQWXMOMNTG-VGAJERRHSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-23(2,3)31-22(30)27-19-9-10-20(29)28(13-11-16-6-4-5-12-26-16)21(19)17-14-15(24)7-8-18(17)25/h4-8,12,14,19,21H,9-11,13H2,1-3H3,(H,27,30)/t19?,21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate?
tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate has a molecular weight of 431.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 70277684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).