tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate

C12H16F2N2O3 — CID 170730754

IUPACtert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccncc1OCC(F)F
InChIInChI=1S/C12H16F2N2O3/c1-12(2,3)19-11(17)16-8-4-5-15-6-9(8)18-7-10(13)14/h4-6,10H,7H2,1-3H3,(H,15,16,17)
InChIKeyTXNURURHHZLKSJ-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate

tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate (PubChem CID 170730754) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate
PubChem CID170730754
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Nametert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccncc1OCC(F)F
InChIInChI=1S/C12H16F2N2O3/c1-12(2,3)19-11(17)16-8-4-5-15-6-9(8)18-7-10(13)14/h4-6,10H,7H2,1-3H3,(H,15,16,17)
InChIKeyTXNURURHHZLKSJ-UHFFFAOYSA-N
XLogP3.07
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(2-fluoroethyl)-4-pyridinyl]carbamate
CID 86706800
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466
tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
CID 58835250
tert-butyl N-[4-(6-chloropyridazin-3-yl)-3-pyridinyl]carbamate
CID 177188563
tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate
CID 171497546
tert-butyl N-[2-fluoro-5-(pyrazin-2-ylmethylamino)phenyl]carbamate
CID 107240673
tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate
CID 146503843
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
CID 118295548
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid
CID 114518113
tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate
CID 163333219
tert-butyl N-[2-(2,2-difluoroethoxy)-6-methyl-4-pyridinyl]carbamate
CID 158060165
3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]pentanoic acid
CID 175230653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate (CID 170730754) is tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccncc1OCC(F)F.
What is the InChIKey of tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate?
The InChIKey is TXNURURHHZLKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-12(2,3)19-11(17)16-8-4-5-15-6-9(8)18-7-10(13)14/h4-6,10H,7H2,1-3H3,(H,15,16,17).
What are the key properties of tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate?
tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate has a molecular weight of 274.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate is sourced from PubChem (CID 170730754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).