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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Related Compounds

[[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid
CID 121284649
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
5-bromo-3-(chloromethyl)-2-(oxan-4-yloxy)pyridine
CID 62001160
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate
CID 121290621
tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate
CID 67388132
tert-butyl N-[1-(5-bromopyrimidin-2-yl)propan-2-yl]carbamate
CID 172851620
tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate
CID 177053985
tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177205812
tert-butyl N-[(7S,8R)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177204831
tert-butyl N-[1-[3-(5-bromo-2-pyridinyl)-5-methylpyrazin-2-yl]ethyl]carbamate
CID 155167223

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).