tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate

C15H22ClFN2O5 — CID 166427535

IUPACtert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC2(CCN(C(=O)C(F)Cl)CC2)OC1=O
InChIInChI=1S/C15H22ClFN2O5/c1-14(2,3)23-10(20)8-19-9-15(24-13(19)22)4-6-18(7-5-15)12(21)11(16)17/h11H,4-9H2,1-3H3
InChIKeyWPOHMMTZSUMRIQ-UHFFFAOYSA-N
MW364.80 g/mol
LogP1.68
Rot. Bonds3

About tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate

tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 166427535) has the molecular formula C15H22ClFN2O5 and a molecular weight of 364.80 g/mol. Its IUPAC name is tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID166427535
Molecular FormulaC15H22ClFN2O5
Molecular Weight364.80 g/mol
Exact Mass364.12
IUPAC Nametert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC2(CCN(C(=O)C(F)Cl)CC2)OC1=O
InChIInChI=1S/C15H22ClFN2O5/c1-14(2,3)23-10(20)8-19-9-15(24-13(19)22)4-6-18(7-5-15)12(21)11(16)17/h11H,4-9H2,1-3H3
InChIKeyWPOHMMTZSUMRIQ-UHFFFAOYSA-N
XLogP1.68
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
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
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
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
2-[2-oxo-8-(2-pyrrol-1-ylpentanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 70758248
tert-butyl 3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxylate
CID 176720221
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
8-[(2S)-2-amino-2-phenylacetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70762711
8-[(2R)-2-aminopropanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70749055
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70724574
3-(2-ethylbutyl)-8-(2-methylsulfanylacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70728710
2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 22975624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate (CID 166427535) is tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate is CC(C)(C)OC(=O)CN1CC2(CCN(C(=O)C(F)Cl)CC2)OC1=O.
What is the InChIKey of tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is WPOHMMTZSUMRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O5/c1-14(2,3)23-10(20)8-19-9-15(24-13(19)22)4-6-18(7-5-15)12(21)11(16)17/h11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 364.80 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 166427535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).