tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate

C12H16F2N2O3 — CID 59461467

IUPACtert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccnc(OC(F)F)c1
InChIInChI=1S/C12H16F2N2O3/c1-12(2,3)19-11(17)16-7-8-4-5-15-9(6-8)18-10(13)14/h4-6,10H,7H2,1-3H3,(H,16,17)
InChIKeyWOUHULLWTYXMIC-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate

tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate (PubChem CID 59461467) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate
PubChem CID59461467
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Nametert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccnc(OC(F)F)c1
InChIInChI=1S/C12H16F2N2O3/c1-12(2,3)19-11(17)16-7-8-4-5-15-9(6-8)18-10(13)14/h4-6,10H,7H2,1-3H3,(H,16,17)
InChIKeyWOUHULLWTYXMIC-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(difluoromethoxy)-4-pyridinyl]carbamate
CID 175169131
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride
CID 157363354
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3,3-dimethylcyclobutyl)urea;molecular hydrogen
CID 168892298
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea
CID 168892367
tert-butyl N-[2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885332
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethylcyclobutyl)urea
CID 168892460
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 49480282
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen
CID 168892522
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(fluoromethyl)phenyl]urea
CID 168892356
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 168892641

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate (CID 59461467) is tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccnc(OC(F)F)c1.
What is the InChIKey of tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate?
The InChIKey is WOUHULLWTYXMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-12(2,3)19-11(17)16-7-8-4-5-15-9(6-8)18-10(13)14/h4-6,10H,7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate has a molecular weight of 274.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 59461467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).