tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate

C14H18F2N2O5 — CID 177204655

IUPACtert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccc(OC(F)F)nc2OC[C@@H]1O
InChIInChI=1S/C14H18F2N2O5/c1-14(2,3)23-13(20)18-10-7-4-5-9(22-12(15)16)17-11(7)21-6-8(10)19/h4-5,8,10,12,19H,6H2,1-3H3,(H,18,20)/t8-,10+/m0/s1
InChIKeyLLNKEUCJKCQHGV-WCBMZHEXSA-N
MW332.30 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate

tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate (PubChem CID 177204655) has the molecular formula C14H18F2N2O5 and a molecular weight of 332.30 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate
PubChem CID177204655
Molecular FormulaC14H18F2N2O5
Molecular Weight332.30 g/mol
Exact Mass332.12
IUPAC Nametert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccc(OC(F)F)nc2OC[C@@H]1O
InChIInChI=1S/C14H18F2N2O5/c1-14(2,3)23-13(20)18-10-7-4-5-9(22-12(15)16)17-11(7)21-6-8(10)19/h4-5,8,10,12,19H,6H2,1-3H3,(H,18,20)/t8-,10+/m0/s1
InChIKeyLLNKEUCJKCQHGV-WCBMZHEXSA-N
XLogP2.00
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate (CID 177204655) is tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccc(OC(F)F)nc2OC[C@@H]1O.
What is the InChIKey of tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate?
The InChIKey is LLNKEUCJKCQHGV-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H18F2N2O5/c1-14(2,3)23-13(20)18-10-7-4-5-9(22-12(15)16)17-11(7)21-6-8(10)19/h4-5,8,10,12,19H,6H2,1-3H3,(H,18,20)/t8-,10+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate?
tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate has a molecular weight of 332.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate is sourced from PubChem (CID 177204655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).