tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate

C21H25N3O5 — CID 20622697

IUPACtert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C21H25N3O5/c1-20(2,3)28-17(25)13-24-14-21(29-19(24)27)8-10-23(11-9-21)18(26)16-6-4-15(12-22)5-7-16/h4-7H,8-11,13-14H2,1-3H3
InChIKeyIDACJNZZISOPJB-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.33
Rot. Bonds3

About tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate

tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 20622697) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID20622697
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nametert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C21H25N3O5/c1-20(2,3)28-17(25)13-24-14-21(29-19(24)27)8-10-23(11-9-21)18(26)16-6-4-15(12-22)5-7-16/h4-7H,8-11,13-14H2,1-3H3
InChIKeyIDACJNZZISOPJB-UHFFFAOYSA-N
XLogP2.33
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate with MolForge

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Related Compounds

4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
CID 22975687
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
tert-butyl 2-[8-(2-chloro-2-fluoroacetyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
CID 166427535
4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66902239
8-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 20622662
butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate
CID 91195062
4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 97128200
4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile
CID 90618069
4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 135105902
5-(2-oxo-3-pentan-2-yl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)pyridine-2-carbonitrile
CID 70733842
tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 152732549
4-(azepane-1-carbonyl)benzonitrile
CID 7964092

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate (CID 20622697) is tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate is CC(C)(C)OC(=O)CN1CC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)OC1=O.
What is the InChIKey of tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is IDACJNZZISOPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-20(2,3)28-17(25)13-24-14-21(29-19(24)27)8-10-23(11-9-21)18(26)16-6-4-15(12-22)5-7-16/h4-7H,8-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 399.45 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 20622697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).