tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C18H30BrN3O5 — CID 134944525

IUPACtert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)c1ncc(CBr)o1
InChIInChI=1S/C18H30BrN3O5/c1-17(2,3)26-15(23)20-9-7-8-13(14-21-11-12(10-19)25-14)22-16(24)27-18(4,5)6/h11,13H,7-10H2,1-6H3,(H,20,23)(H,22,24)/t13-/m0/s1
InChIKeyQASOKOSWJXSQFX-ZDUSSCGKSA-N
MW448.36 g/mol
LogP4.44
Rot. Bonds7

About tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 134944525) has the molecular formula C18H30BrN3O5 and a molecular weight of 448.36 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
PubChem CID134944525
Molecular FormulaC18H30BrN3O5
Molecular Weight448.36 g/mol
Exact Mass447.14
IUPAC Nametert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)c1ncc(CBr)o1
InChIInChI=1S/C18H30BrN3O5/c1-17(2,3)26-15(23)20-9-7-8-13(14-21-11-12(10-19)25-14)22-16(24)27-18(4,5)6/h11,13H,7-10H2,1-6H3,(H,20,23)(H,22,24)/t13-/m0/s1
InChIKeyQASOKOSWJXSQFX-ZDUSSCGKSA-N
XLogP4.44
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 134944525) is tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCC[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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The InChIKey is QASOKOSWJXSQFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30BrN3O5/c1-17(2,3)26-15(23)20-9-7-8-13(14-21-11-12(10-19)25-14)22-16(24)27-18(4,5)6/h11,13H,7-10H2,1-6H3,(H,20,23)(H,22,24)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 448.36 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-(bromomethyl)-1,3-oxazol-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 134944525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).