tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate

C12H19ClN2O3 — CID 149162336

IUPACtert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate
SMILESCC(O)C1=NCC(Cl)(NC(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C12H19ClN2O3/c1-8(16)9-5-6-12(13,7-14-9)15-10(17)18-11(2,3)4/h5-6,8,16H,7H2,1-4H3,(H,15,17)
InChIKeyVALAJAFUZSWLGY-UHFFFAOYSA-N
MW274.75 g/mol
LogP1.84
Rot. Bonds2

About tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate

tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate (PubChem CID 149162336) has the molecular formula C12H19ClN2O3 and a molecular weight of 274.75 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate
PubChem CID149162336
Molecular FormulaC12H19ClN2O3
Molecular Weight274.75 g/mol
Exact Mass274.11
IUPAC Nametert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate
SMILESCC(O)C1=NCC(Cl)(NC(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C12H19ClN2O3/c1-8(16)9-5-6-12(13,7-14-9)15-10(17)18-11(2,3)4/h5-6,8,16H,7H2,1-4H3,(H,15,17)
InChIKeyVALAJAFUZSWLGY-UHFFFAOYSA-N
XLogP1.84
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate (CID 149162336) is tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate is CC(O)C1=NCC(Cl)(NC(=O)OC(C)(C)C)C=C1.
What is the InChIKey of tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate?
The InChIKey is VALAJAFUZSWLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3/c1-8(16)9-5-6-12(13,7-14-9)15-10(17)18-11(2,3)4/h5-6,8,16H,7H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate?
tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate has a molecular weight of 274.75 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate is sourced from PubChem (CID 149162336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).