tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate

C14H23BrN2O3 — CID 20610322

IUPACtert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1cc(CBr)on1
InChIInChI=1S/C14H23BrN2O3/c1-9(2)6-11(12-7-10(8-15)20-17-12)16-13(18)19-14(3,4)5/h7,9,11H,6,8H2,1-5H3,(H,16,18)
InChIKeyFESCJSHZDYGLFA-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate

tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate (PubChem CID 20610322) has the molecular formula C14H23BrN2O3 and a molecular weight of 347.25 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate
PubChem CID20610322
Molecular FormulaC14H23BrN2O3
Molecular Weight347.25 g/mol
Exact Mass346.09
IUPAC Nametert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1cc(CBr)on1
InChIInChI=1S/C14H23BrN2O3/c1-9(2)6-11(12-7-10(8-15)20-17-12)16-13(18)19-14(3,4)5/h7,9,11H,6,8H2,1-5H3,(H,16,18)
InChIKeyFESCJSHZDYGLFA-UHFFFAOYSA-N
XLogP4.18
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.18
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

2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid
CID 22397911
tert-butyl N-[(1R)-1-[5-(hydroxymethyl)-1,2-oxazol-3-yl]ethyl]carbamate
CID 130748149
tert-butyl N-[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate
CID 139227792
tert-butyl N-[(2S)-4-methyl-1-(5-methyl-1,2-oxazol-3-yl)pentan-2-yl]carbamate
CID 170534884
ethyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate
CID 59421483
3-methylpentan-3-yl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate
CID 86729792
tert-butyl N-[(1S)-1-(2-fluoro-4-pyridinyl)-3-methylbutyl]carbamate
CID 146165264
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)-3-methylbutyl]carbamate
CID 16663835
methyl 2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 10686554
tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate
CID 75240537
hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxophosphanium
CID 87772766
tert-butyl N-[(2S)-4-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamate
CID 167047360

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate (CID 20610322) is tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)c1cc(CBr)on1.
What is the InChIKey of tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate?
The InChIKey is FESCJSHZDYGLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O3/c1-9(2)6-11(12-7-10(8-15)20-17-12)16-13(18)19-14(3,4)5/h7,9,11H,6,8H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate?
tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate has a molecular weight of 347.25 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 20610322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).