tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate

C12H15ClF2N2O3 — CID 137346829

IUPACtert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(OC(F)F)c(Cl)cn1
InChIInChI=1S/C12H15ClF2N2O3/c1-12(2,3)20-11(18)17-5-7-4-9(19-10(14)15)8(13)6-16-7/h4,6,10H,5H2,1-3H3,(H,17,18)
InChIKeyFXUTUIAQPIEXGT-UHFFFAOYSA-N
MW308.71 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate

tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate (PubChem CID 137346829) has the molecular formula C12H15ClF2N2O3 and a molecular weight of 308.71 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate
PubChem CID137346829
Molecular FormulaC12H15ClF2N2O3
Molecular Weight308.71 g/mol
Exact Mass308.07
IUPAC Nametert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(OC(F)F)c(Cl)cn1
InChIInChI=1S/C12H15ClF2N2O3/c1-12(2,3)20-11(18)17-5-7-4-9(19-10(14)15)8(13)6-16-7/h4,6,10H,5H2,1-3H3,(H,17,18)
InChIKeyFXUTUIAQPIEXGT-UHFFFAOYSA-N
XLogP3.36
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate
CID 59461467
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid
CID 67514399
tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate
CID 154491102
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490180
tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate
CID 156818946
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate
CID 65142779
tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride
CID 162004917
tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate
CID 83669608

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate (CID 137346829) is tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(OC(F)F)c(Cl)cn1.
What is the InChIKey of tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate?
The InChIKey is FXUTUIAQPIEXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O3/c1-12(2,3)20-11(18)17-5-7-4-9(19-10(14)15)8(13)6-16-7/h4,6,10H,5H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate has a molecular weight of 308.71 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 137346829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).