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

C15H19ClF2N2O3 — CID 178041763

IUPACtert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(F)(F)C1CC1
InChIInChI=1S/C15H19ClF2N2O3/c1-14(2,3)23-13(22)20-12-10(9(16)6-7-19-12)11(21)15(17,18)8-4-5-8/h6-8,11,21H,4-5H2,1-3H3,(H,19,20,22)
InChIKeyGORZLRRIUDEXBZ-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.16
Rot. Bonds4

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

tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate (PubChem CID 178041763) has the molecular formula C15H19ClF2N2O3 and a molecular weight of 348.78 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
PubChem CID178041763
Molecular FormulaC15H19ClF2N2O3
Molecular Weight348.78 g/mol
Exact Mass348.11
IUPAC Nametert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(F)(F)C1CC1
InChIInChI=1S/C15H19ClF2N2O3/c1-14(2,3)23-13(22)20-12-10(9(16)6-7-19-12)11(21)15(17,18)8-4-5-8/h6-8,11,21H,4-5H2,1-3H3,(H,19,20,22)
InChIKeyGORZLRRIUDEXBZ-UHFFFAOYSA-N
XLogP4.16
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089
tert-butyl N-(4-chloro-3-methoxy-2-pyridinyl)carbamate
CID 138106122
tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate
CID 178041415
tert-butyl N-[4-chloro-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethynyl]-2-pyridinyl]carbamate
CID 131733114
tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate
CID 124562037
tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate
CID 90408676
tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate
CID 90419814
tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate
CID 125458489
tert-butyl N-(1H-imidazo[4,5-c]pyridin-4-yl)carbamate
CID 70964464
methyl N-(3-chloro-2-pyridinyl)carbamate
CID 103094493
tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate
CID 118072382
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate (CID 178041763) is tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(F)(F)C1CC1.
What is the InChIKey of tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The InChIKey is GORZLRRIUDEXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF2N2O3/c1-14(2,3)23-13(22)20-12-10(9(16)6-7-19-12)11(21)15(17,18)8-4-5-8/h6-8,11,21H,4-5H2,1-3H3,(H,19,20,22).
What are the key properties of tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate has a molecular weight of 348.78 g/mol, XLogP of 4.16, 4 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-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 178041763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).