tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate

C25H38BrN3O5 — CID 155140212

IUPACtert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2)c1ncc(Br)o1
InChIInChI=1S/C25H38BrN3O5/c1-5-17(30)9-7-6-8-10-19(22-27-16-20(26)33-22)28-21(31)18-15-25(18)11-13-29(14-12-25)23(32)34-24(2,3)4/h16,18-19H,5-15H2,1-4H3,(H,28,31)/t18-,19+/m1/s1
InChIKeyPYRYZZRLSRKNIP-MOPGFXCFSA-N
MW540.50 g/mol
LogP5.56
Rot. Bonds10

About tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 155140212) has the molecular formula C25H38BrN3O5 and a molecular weight of 540.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID155140212
Molecular FormulaC25H38BrN3O5
Molecular Weight540.50 g/mol
Exact Mass539.20
IUPAC Nametert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2)c1ncc(Br)o1
InChIInChI=1S/C25H38BrN3O5/c1-5-17(30)9-7-6-8-10-19(22-27-16-20(26)33-22)28-21(31)18-15-25(18)11-13-29(14-12-25)23(32)34-24(2,3)4/h16,18-19H,5-15H2,1-4H3,(H,28,31)/t18-,19+/m1/s1
InChIKeyPYRYZZRLSRKNIP-MOPGFXCFSA-N
XLogP5.56
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 155140212) is tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2)c1ncc(Br)o1.
What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is PYRYZZRLSRKNIP-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H38BrN3O5/c1-5-17(30)9-7-6-8-10-19(22-27-16-20(26)33-22)28-21(31)18-15-25(18)11-13-29(14-12-25)23(32)34-24(2,3)4/h16,18-19H,5-15H2,1-4H3,(H,28,31)/t18-,19+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 540.50 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 155140212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).