tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate

C13H18ClFN2O3 — CID 171815259

IUPACtert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)Cc1ccnc(Cl)c1F
InChIInChI=1S/C13H18ClFN2O3/c1-13(2,3)20-12(19)17(6-7-18)8-9-4-5-16-11(14)10(9)15/h4-5,18H,6-8H2,1-3H3
InChIKeyPAIUPGKAIJTPCJ-UHFFFAOYSA-N
MW304.75 g/mol
LogP2.60
Rot. Bonds4

About tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 171815259) has the molecular formula C13H18ClFN2O3 and a molecular weight of 304.75 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
PubChem CID171815259
Molecular FormulaC13H18ClFN2O3
Molecular Weight304.75 g/mol
Exact Mass304.10
IUPAC Nametert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)Cc1ccnc(Cl)c1F
InChIInChI=1S/C13H18ClFN2O3/c1-13(2,3)20-12(19)17(6-7-18)8-9-4-5-16-11(14)10(9)15/h4-5,18H,6-8H2,1-3H3
InChIKeyPAIUPGKAIJTPCJ-UHFFFAOYSA-N
XLogP2.60
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate
CID 171815520
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
tert-butyl N-[[6-[2-chloro-3-(5,6-dichloropyrimidin-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate
CID 170697074
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 15541797
tert-butyl N-[(4-fluorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 18933288
tert-butyl N-[(4-bromo-3-methylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 70935034
[benzyl(2-hydroxyethyl)carbamoyl] tert-butyl carbonate
CID 102250598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate (CID 171815259) is tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)Cc1ccnc(Cl)c1F.
What is the InChIKey of tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is PAIUPGKAIJTPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3/c1-13(2,3)20-12(19)17(6-7-18)8-9-4-5-16-11(14)10(9)15/h4-5,18H,6-8H2,1-3H3.
What are the key properties of tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 304.75 g/mol, XLogP of 2.60, 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-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 171815259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).