tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate

C12H17ClN2O2 — CID 178071288

IUPACtert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
SMILESCC(Cl)c1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C12H17ClN2O2/c1-8(13)9-5-6-10(14-7-9)15-11(16)17-12(2,3)4/h5-8H,1-4H3,(H,14,15,16)
InChIKeySBFMCXPPZLQGJT-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate

tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate (PubChem CID 178071288) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
PubChem CID178071288
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Nametert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
SMILESCC(Cl)c1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C12H17ClN2O2/c1-8(13)9-5-6-10(14-7-9)15-11(16)17-12(2,3)4/h5-8H,1-4H3,(H,14,15,16)
InChIKeySBFMCXPPZLQGJT-UHFFFAOYSA-N
XLogP3.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate (CID 178071288) is tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate is CC(Cl)c1ccc(NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate?
The InChIKey is SBFMCXPPZLQGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-8(13)9-5-6-10(14-7-9)15-11(16)17-12(2,3)4/h5-8H,1-4H3,(H,14,15,16).
What are the key properties of tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate?
tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate has a molecular weight of 256.73 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 178071288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).