tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate

C12H16F2N2O3 — CID 68847106

IUPACtert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)c1ncc(F)cc1F
InChIInChI=1S/C12H16F2N2O3/c1-12(2,3)19-11(18)16-6-9(17)10-8(14)4-7(13)5-15-10/h4-5,9,17H,6H2,1-3H3,(H,16,18)
InChIKeyDSVXAVKQVUFMIE-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.92
Rot. Bonds3

About tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate

tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate (PubChem CID 68847106) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate
PubChem CID68847106
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Nametert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)c1ncc(F)cc1F
InChIInChI=1S/C12H16F2N2O3/c1-12(2,3)19-11(18)16-6-9(17)10-8(14)4-7(13)5-15-10/h4-5,9,17H,6H2,1-3H3,(H,16,18)
InChIKeyDSVXAVKQVUFMIE-UHFFFAOYSA-N
XLogP1.92
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-(tert-butylamino)-1-[4-(trifluoromethyl)pyridin-2-yl]ethanol
CID 155154292
tert-butyl N-[6-(hydroxymethyl)pyridin-3-yl]carbamate
CID 40151875
(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)pyridin-2-yl]ethanol
CID 155142364
Tert-butyl N-[1,3-dihydroxy-1-(pyridin-3-YL)propan-2-YL]carbamate
CID 127266400
tert-butyl N-{[2-(hydroxymethyl)pyridin-4-yl]methyl}carbamate
CID 130714309
tert-Butyl {[6-(hydroxymethyl)pyridin-2-yl]methyl}carbamate
CID 29921669
tert-butyl N-[(6-hydroxymethyl-3-pyridyl)methyl]carbamate
CID 59828921
(1S)-1-(5-Fluoro-2-pyridyl)-2-(methylamino)ethanol
CID 57512941
tert-butyl (5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-ylcarbamate
CID 58467988
tert-butyl (5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-ylcarbamate
CID 58468018
Tert-butyl 4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidine-1-carboxylate
CID 58793872
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]carbamate
CID 59167930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate (CID 68847106) is tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NCC(O)c1ncc(F)cc1F.
What is the InChIKey of tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate?
The InChIKey is DSVXAVKQVUFMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-12(2,3)19-11(18)16-6-9(17)10-8(14)4-7(13)5-15-10/h4-5,9,17H,6H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate has a molecular weight of 274.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 68847106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).