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

C14H23BrN2O3 — CID 53466017

IUPACtert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1ncc(CBr)o1
InChIInChI=1S/C14H23BrN2O3/c1-6-9(2)11(12-16-8-10(7-15)19-12)17-13(18)20-14(3,4)5/h8-9,11H,6-7H2,1-5H3,(H,17,18)/t9-,11-/m0/s1
InChIKeyHBOSDLOCMZKMQX-ONGXEEELSA-N
MW347.25 g/mol
LogP4.18
Rot. Bonds5

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

tert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate (PubChem CID 53466017) has the molecular formula C14H23BrN2O3 and a molecular weight of 347.25 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate
PubChem CID53466017
Molecular FormulaC14H23BrN2O3
Molecular Weight347.25 g/mol
Exact Mass346.09
IUPAC Nametert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1ncc(CBr)o1
InChIInChI=1S/C14H23BrN2O3/c1-6-9(2)11(12-16-8-10(7-15)19-12)17-13(18)20-14(3,4)5/h8-9,11H,6-7H2,1-5H3,(H,17,18)/t9-,11-/m0/s1
InChIKeyHBOSDLOCMZKMQX-ONGXEEELSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate (CID 53466017) is tert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1ncc(CBr)o1.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate?
The InChIKey is HBOSDLOCMZKMQX-ONGXEEELSA-N. The full InChI is InChI=1S/C14H23BrN2O3/c1-6-9(2)11(12-16-8-10(7-15)19-12)17-13(18)20-14(3,4)5/h8-9,11H,6-7H2,1-5H3,(H,17,18)/t9-,11-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate?
tert-butyl N-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-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-[(1S,2S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-2-methylbutyl]carbamate is sourced from PubChem (CID 53466017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).