tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate

C17H19BrN2O2 — CID 140660401

IUPACtert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1ccc(Br)nc1
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20(12-13-7-5-4-6-8-13)14-9-10-15(18)19-11-14/h4-11H,12H2,1-3H3
InChIKeyMHCAMDWXWCBNAT-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate

tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate (PubChem CID 140660401) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.25 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate
PubChem CID140660401
Molecular FormulaC17H19BrN2O2
Molecular Weight363.25 g/mol
Exact Mass362.06
IUPAC Nametert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1ccc(Br)nc1
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20(12-13-7-5-4-6-8-13)14-9-10-15(18)19-11-14/h4-11H,12H2,1-3H3
InChIKeyMHCAMDWXWCBNAT-UHFFFAOYSA-N
XLogP4.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[1-(pyridin-3-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 54580880
(1E,4E)-1-(6-bromo-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 52937234
1-(6-Bromo-3-pyridinyl)-4-(3-phenylpropyl)-1,4-diazepane
CID 122189564
tert-butyl 4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 76336702
5-Amino-2-bromopyridine, 5-BOC protected
CID 7204889
tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 56679462
Tert-butyl 4-(5-bromopyridin-3-yl)piperazine-1-carboxylate
CID 11653049
(2-Bromo-Pyridin-3-Yl)-Carbamic Acid Tert-Butyl Ester
CID 14177127
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
rac-tert-butyl N-((1R,2S)-2-(6-bromopyridin-3-yl)cyclopropyl)carbamate
CID 86691195
tert-butyl N-[2-(2-bromopyridin-4-yl)ethyl]carbamate
CID 165935017
tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate
CID 162413027

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate (CID 140660401) is tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)c1ccc(Br)nc1.
What is the InChIKey of tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate?
The InChIKey is MHCAMDWXWCBNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20(12-13-7-5-4-6-8-13)14-9-10-15(18)19-11-14/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate?
tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate has a molecular weight of 363.25 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate is sourced from PubChem (CID 140660401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).