tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate

C17H24BrClN2O3 — CID 121290680

IUPACtert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ncc(Br)cc1CCl)C1CCOCC1
InChIInChI=1S/C17H24BrClN2O3/c1-17(2,3)24-16(22)21-15(11-4-6-23-7-5-11)14-12(9-19)8-13(18)10-20-14/h8,10-11,15H,4-7,9H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyJTANJIGMOVMBAT-HNNXBMFYSA-N
MW419.75 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate

tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate (PubChem CID 121290680) has the molecular formula C17H24BrClN2O3 and a molecular weight of 419.75 g/mol. Its IUPAC name is tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate
PubChem CID121290680
Molecular FormulaC17H24BrClN2O3
Molecular Weight419.75 g/mol
Exact Mass418.07
IUPAC Nametert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ncc(Br)cc1CCl)C1CCOCC1
InChIInChI=1S/C17H24BrClN2O3/c1-17(2,3)24-16(22)21-15(11-4-6-23-7-5-11)14-12(9-19)8-13(18)10-20-14/h8,10-11,15H,4-7,9H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyJTANJIGMOVMBAT-HNNXBMFYSA-N
XLogP4.58
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.75
LogP ≤ 54.58
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-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate (CID 121290680) is tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1ncc(Br)cc1CCl)C1CCOCC1.
What is the InChIKey of tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate?
The InChIKey is JTANJIGMOVMBAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24BrClN2O3/c1-17(2,3)24-16(22)21-15(11-4-6-23-7-5-11)14-12(9-19)8-13(18)10-20-14/h8,10-11,15H,4-7,9H2,1-3H3,(H,21,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate?
tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate has a molecular weight of 419.75 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate is sourced from PubChem (CID 121290680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).