tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane

C16H25BrN2O3 — CID 146014726

IUPACtert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane
SMILESC1CCOCC1.CC(C)(C)OC(=O)NCc1ccc(Br)nc1
InChIInChI=1S/C11H15BrN2O2.C5H10O/c1-11(2,3)16-10(15)14-7-8-4-5-9(12)13-6-8;1-2-4-6-5-3-1/h4-6H,7H2,1-3H3,(H,14,15);1-5H2
InChIKeyMPFSVUSBZDUZMJ-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane

tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane (PubChem CID 146014726) has the molecular formula C16H25BrN2O3 and a molecular weight of 373.29 g/mol. Its IUPAC name is tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane.

Molecular Properties

Compound Nametert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane
PubChem CID146014726
Molecular FormulaC16H25BrN2O3
Molecular Weight373.29 g/mol
Exact Mass372.10
IUPAC Nametert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane
SMILESC1CCOCC1.CC(C)(C)OC(=O)NCc1ccc(Br)nc1
InChIInChI=1S/C11H15BrN2O2.C5H10O/c1-11(2,3)16-10(15)14-7-8-4-5-9(12)13-6-8;1-2-4-6-5-3-1/h4-6H,7H2,1-3H3,(H,14,15);1-5H2
InChIKeyMPFSVUSBZDUZMJ-UHFFFAOYSA-N
XLogP4.06
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(6-morpholin-4-yl-3-pyridinyl)methyl]carbamate
CID 63787976
tert-butyl N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 143422700
tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546552
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
tert-butyl N-[[(3R)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174474
tert-butyl N-[(6-tert-butylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546900
tert-butyl N-[[6-(1-aminocyclopropyl)-3-pyridinyl]methyl]carbamate
CID 67390801
tert-butyl N-[5-[(6-bromo-3-pyridinyl)oxy]pentyl]carbamate
CID 165369012
tert-butyl N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]carbamate
CID 134193569
tert-butyl N-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]carbamate
CID 170765076
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane?
The IUPAC name of tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane (CID 146014726) is tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane.
What is the SMILES notation for tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane?
The canonical SMILES for tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane is C1CCOCC1.CC(C)(C)OC(=O)NCc1ccc(Br)nc1.
What is the InChIKey of tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane?
The InChIKey is MPFSVUSBZDUZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2.C5H10O/c1-11(2,3)16-10(15)14-7-8-4-5-9(12)13-6-8;1-2-4-6-5-3-1/h4-6H,7H2,1-3H3,(H,14,15);1-5H2.
What are the key properties of tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane?
tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane has a molecular weight of 373.29 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane is sourced from PubChem (CID 146014726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).