tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate

C19H22F2N2O3 — CID 59167930

IUPACtert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)c1ccccn1
InChIInChI=1S/C19H22F2N2O3/c1-19(2,3)26-18(25)23-16(17(24)15-6-4-5-7-22-15)10-12-8-13(20)11-14(21)9-12/h4-9,11,16-17,24H,10H2,1-3H3,(H,23,25)/t16-,17?/m0/s1
InChIKeyJIBHACHPVHVJPG-BHWOMJMDSA-N
MW364.39 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate (PubChem CID 59167930) has the molecular formula C19H22F2N2O3 and a molecular weight of 364.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate
PubChem CID59167930
Molecular FormulaC19H22F2N2O3
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Nametert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)c1ccccn1
InChIInChI=1S/C19H22F2N2O3/c1-19(2,3)26-18(25)23-16(17(24)15-6-4-5-7-22-15)10-12-8-13(20)11-14(21)9-12/h4-9,11,16-17,24H,10H2,1-3H3,(H,23,25)/t16-,17?/m0/s1
InChIKeyJIBHACHPVHVJPG-BHWOMJMDSA-N
XLogP3.53
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate (CID 59167930) is tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)c1ccccn1.
What is the InChIKey of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate?
The InChIKey is JIBHACHPVHVJPG-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H22F2N2O3/c1-19(2,3)26-18(25)23-16(17(24)15-6-4-5-7-22-15)10-12-8-13(20)11-14(21)9-12/h4-9,11,16-17,24H,10H2,1-3H3,(H,23,25)/t16-,17?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate has a molecular weight of 364.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate is sourced from PubChem (CID 59167930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).