tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate

C13H17ClF2N2O3 — CID 178042371

IUPACtert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(C)(F)F
InChIInChI=1S/C13H17ClF2N2O3/c1-12(2,3)21-11(20)18-10-8(7(14)5-6-17-10)9(19)13(4,15)16/h5-6,9,19H,1-4H3,(H,17,18,20)
InChIKeyDEVPEEPJXDDLAZ-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate

tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate (PubChem CID 178042371) has the molecular formula C13H17ClF2N2O3 and a molecular weight of 322.74 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate
PubChem CID178042371
Molecular FormulaC13H17ClF2N2O3
Molecular Weight322.74 g/mol
Exact Mass322.09
IUPAC Nametert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(C)(F)F
InChIInChI=1S/C13H17ClF2N2O3/c1-12(2,3)21-11(20)18-10-8(7(14)5-6-17-10)9(19)13(4,15)16/h5-6,9,19H,1-4H3,(H,17,18,20)
InChIKeyDEVPEEPJXDDLAZ-UHFFFAOYSA-N
XLogP3.77
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate (CID 178042371) is tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(C)(F)F.
What is the InChIKey of tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate?
The InChIKey is DEVPEEPJXDDLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O3/c1-12(2,3)21-11(20)18-10-8(7(14)5-6-17-10)9(19)13(4,15)16/h5-6,9,19H,1-4H3,(H,17,18,20).
What are the key properties of tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate?
tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate has a molecular weight of 322.74 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxypropyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 178042371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).