tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate

C22H30N4O6 — CID 24951312

IUPACtert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIInChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-10-8-9-15(13-16)18-14-17(26-32-18)20(28)23-12-7-5-4-6-11-19(27)25-30/h8-10,13-14,30H,4-7,11-12H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)
InChIKeyTVNHLWWJVGGFQS-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.87
Rot. Bonds10

About tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate

tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate (PubChem CID 24951312) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate
PubChem CID24951312
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Nametert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIInChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-10-8-9-15(13-16)18-14-17(26-32-18)20(28)23-12-7-5-4-6-11-19(27)25-30/h8-10,13-14,30H,4-7,11-12H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)
InChIKeyTVNHLWWJVGGFQS-UHFFFAOYSA-N
XLogP3.87
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate (CID 24951312) is tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate?
The InChIKey is TVNHLWWJVGGFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-10-8-9-15(13-16)18-14-17(26-32-18)20(28)23-12-7-5-4-6-11-19(27)25-30/h8-10,13-14,30H,4-7,11-12H2,1-3H3,(H,23,28)(H,24,29)(H,25,27).
What are the key properties of tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate?
tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate has a molecular weight of 446.50 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 24951312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).