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

C14H23BrN2O3 — CID 53468362

IUPACtert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ncc(CBr)o1)C(C)(C)C
InChIInChI=1S/C14H23BrN2O3/c1-13(2,3)10(11-16-8-9(7-15)19-11)17-12(18)20-14(4,5)6/h8,10H,7H2,1-6H3,(H,17,18)/t10-/m1/s1
InChIKeyIVUCAXQZVNWVCE-SNVBAGLBSA-N
MW347.25 g/mol
LogP4.18
Rot. Bonds3

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

tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 53468362) has the molecular formula C14H23BrN2O3 and a molecular weight of 347.25 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate
PubChem CID53468362
Molecular FormulaC14H23BrN2O3
Molecular Weight347.25 g/mol
Exact Mass346.09
IUPAC Nametert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ncc(CBr)o1)C(C)(C)C
InChIInChI=1S/C14H23BrN2O3/c1-13(2,3)10(11-16-8-9(7-15)19-11)17-12(18)20-14(4,5)6/h8,10H,7H2,1-6H3,(H,17,18)/t10-/m1/s1
InChIKeyIVUCAXQZVNWVCE-SNVBAGLBSA-N
XLogP4.18
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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'}

Analyze tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate (CID 53468362) is tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1ncc(CBr)o1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate?
The InChIKey is IVUCAXQZVNWVCE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H23BrN2O3/c1-13(2,3)10(11-16-8-9(7-15)19-11)17-12(18)20-14(4,5)6/h8,10H,7H2,1-6H3,(H,17,18)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate?
tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 347.25 g/mol, XLogP of 4.18, 3 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]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 53468362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).