2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

C22H28N4O7 — CID 59043083

IUPAC2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N=C(N)c1ccc(C(=O)N2CCC3(CC2)CN(CC(=O)O)C(=O)O3)cc1
InChIInChI=1S/C22H28N4O7/c1-21(2,3)32-19(30)24-17(23)14-4-6-15(7-5-14)18(29)25-10-8-22(9-11-25)13-26(12-16(27)28)20(31)33-22/h4-7H,8-13H2,1-3H3,(H,27,28)(H2,23,24,30)
InChIKeyFNPFEGLMSJYETD-UHFFFAOYSA-N
MW460.49 g/mol
LogP1.84
Rot. Bonds4

About 2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 59043083) has the molecular formula C22H28N4O7 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
PubChem CID59043083
Molecular FormulaC22H28N4O7
Molecular Weight460.49 g/mol
Exact Mass460.20
IUPAC Name2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N=C(N)c1ccc(C(=O)N2CCC3(CC2)CN(CC(=O)O)C(=O)O3)cc1
InChIInChI=1S/C22H28N4O7/c1-21(2,3)32-19(30)24-17(23)14-4-6-15(7-5-14)18(29)25-10-8-22(9-11-25)13-26(12-16(27)28)20(31)33-22/h4-7H,8-13H2,1-3H3,(H,27,28)(H2,23,24,30)
InChIKeyFNPFEGLMSJYETD-UHFFFAOYSA-N
XLogP1.84
TPSA151.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
CID 20622697
8-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 20622662
4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
CID 22975687
tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
CID 166427535
2-[8-[6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-6-oxohexanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 173242663
2-[8-[5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinylidene]pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 173218913
2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 22975624
2-[2-oxo-8-(quinoxaline-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 70729953
2-[2-oxo-8-(2-pyrrol-1-ylpentanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 70758248
2-(2-methyl-7-oxo-6-oxa-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 105485391
2-[2-oxo-8-(1-pyrrolidin-1-ylcyclopentanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 70720267
tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 158570326

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid (CID 59043083) is 2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid is CC(C)(C)OC(=O)N=C(N)c1ccc(C(=O)N2CCC3(CC2)CN(CC(=O)O)C(=O)O3)cc1.
What is the InChIKey of 2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is FNPFEGLMSJYETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O7/c1-21(2,3)32-19(30)24-17(23)14-4-6-15(7-5-14)18(29)25-10-8-22(9-11-25)13-26(12-16(27)28)20(31)33-22/h4-7H,8-13H2,1-3H3,(H,27,28)(H2,23,24,30).
What are the key properties of 2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 460.49 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 59043083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).