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

C13H21BrN2O3 — CID 53468360

IUPACtert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1ncc(CBr)o1
InChIInChI=1S/C13H21BrN2O3/c1-8(2)10(11-15-7-9(6-14)18-11)16-12(17)19-13(3,4)5/h7-8,10H,6H2,1-5H3,(H,16,17)/t10-/m0/s1
InChIKeyFWBNRBFJABLFMA-JTQLQIEISA-N
MW333.23 g/mol
LogP3.79
Rot. Bonds4

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

tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate (PubChem CID 53468360) has the molecular formula C13H21BrN2O3 and a molecular weight of 333.23 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate
PubChem CID53468360
Molecular FormulaC13H21BrN2O3
Molecular Weight333.23 g/mol
Exact Mass332.07
IUPAC Nametert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1ncc(CBr)o1
InChIInChI=1S/C13H21BrN2O3/c1-8(2)10(11-15-7-9(6-14)18-11)16-12(17)19-13(3,4)5/h7-8,10H,6H2,1-5H3,(H,16,17)/t10-/m0/s1
InChIKeyFWBNRBFJABLFMA-JTQLQIEISA-N
XLogP3.79
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.79
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-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate (CID 53468360) is tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)c1ncc(CBr)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate?
The InChIKey is FWBNRBFJABLFMA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21BrN2O3/c1-8(2)10(11-15-7-9(6-14)18-11)16-12(17)19-13(3,4)5/h7-8,10H,6H2,1-5H3,(H,16,17)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 333.23 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 53468360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).