tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate

C22H32N4O6 — CID 138488674

IUPACtert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CC23CCCCN3C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H32N4O6/c1-20(2,3)31-18(27)23-16-10-9-15(13-17(16)26(29)30)25-14-22(25)11-7-8-12-24(22)19(28)32-21(4,5)6/h9-10,13H,7-8,11-12,14H2,1-6H3,(H,23,27)
InChIKeyAFCYRFYKHLPBGM-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.88
Rot. Bonds3

About tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate

tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate (PubChem CID 138488674) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate
PubChem CID138488674
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Nametert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CC23CCCCN3C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H32N4O6/c1-20(2,3)31-18(27)23-16-10-9-15(13-17(16)26(29)30)25-14-22(25)11-7-8-12-24(22)19(28)32-21(4,5)6/h9-10,13H,7-8,11-12,14H2,1-6H3,(H,23,27)
InChIKeyAFCYRFYKHLPBGM-UHFFFAOYSA-N
XLogP4.88
TPSA114.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate?
The IUPAC name of tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate (CID 138488674) is tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate is CC(C)(C)OC(=O)Nc1ccc(N2CC23CCCCN3C(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate?
The InChIKey is AFCYRFYKHLPBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-20(2,3)31-18(27)23-16-10-9-15(13-17(16)26(29)30)25-14-22(25)11-7-8-12-24(22)19(28)32-21(4,5)6/h9-10,13H,7-8,11-12,14H2,1-6H3,(H,23,27).
What are the key properties of tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate?
tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenyl]-1,8-diazaspiro[2.5]octane-8-carboxylate is sourced from PubChem (CID 138488674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).