tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate

C15H22BrN3O3 — CID 164584734

IUPACtert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)c1ccc(NC(=O)CBr)nc1
InChIInChI=1S/C15H22BrN3O3/c1-5-8-19(14(21)22-15(2,3)4)11-6-7-12(17-10-11)18-13(20)9-16/h6-7,10H,5,8-9H2,1-4H3,(H,17,18,20)
InChIKeyJBZDGAIXRVMZMS-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate

tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate (PubChem CID 164584734) has the molecular formula C15H22BrN3O3 and a molecular weight of 372.26 g/mol. Its IUPAC name is tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate
PubChem CID164584734
Molecular FormulaC15H22BrN3O3
Molecular Weight372.26 g/mol
Exact Mass371.08
IUPAC Nametert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)c1ccc(NC(=O)CBr)nc1
InChIInChI=1S/C15H22BrN3O3/c1-5-8-19(14(21)22-15(2,3)4)11-6-7-12(17-10-11)18-13(20)9-16/h6-7,10H,5,8-9H2,1-4H3,(H,17,18,20)
InChIKeyJBZDGAIXRVMZMS-UHFFFAOYSA-N
XLogP3.57
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate (CID 164584734) is tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)c1ccc(NC(=O)CBr)nc1.
What is the InChIKey of tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate?
The InChIKey is JBZDGAIXRVMZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O3/c1-5-8-19(14(21)22-15(2,3)4)11-6-7-12(17-10-11)18-13(20)9-16/h6-7,10H,5,8-9H2,1-4H3,(H,17,18,20).
What are the key properties of tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate?
tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate has a molecular weight of 372.26 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2-bromoacetyl)amino]-3-pyridinyl]-N-propylcarbamate is sourced from PubChem (CID 164584734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).