tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate

C17H19BrN2O2 — CID 131733138

IUPACtert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)c1ccc(Br)nc1
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20-15(12-7-5-4-6-8-12)13-9-10-14(18)19-11-13/h4-11,15H,1-3H3,(H,20,21)
InChIKeyCKLVCFTYPWJVNU-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.46
Rot. Bonds3

About tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate

tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate (PubChem CID 131733138) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.25 g/mol. Its IUPAC name is tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate
PubChem CID131733138
Molecular FormulaC17H19BrN2O2
Molecular Weight363.25 g/mol
Exact Mass362.06
IUPAC Nametert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)c1ccc(Br)nc1
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20-15(12-7-5-4-6-8-12)13-9-10-14(18)19-11-13/h4-11,15H,1-3H3,(H,20,21)
InChIKeyCKLVCFTYPWJVNU-UHFFFAOYSA-N
XLogP4.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate (CID 131733138) is tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate is CC(C)(C)OC(=O)NC(c1ccccc1)c1ccc(Br)nc1.
What is the InChIKey of tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate?
The InChIKey is CKLVCFTYPWJVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20-15(12-7-5-4-6-8-12)13-9-10-14(18)19-11-13/h4-11,15H,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate?
tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate has a molecular weight of 363.25 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-bromo-3-pyridinyl)-phenylmethyl]carbamate is sourced from PubChem (CID 131733138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).