butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate

C23H29N3O5 — CID 91195062

IUPACbutan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate
SMILESCCC(C)OC(=O)CN1CCC2(CCN(C(=O)Cc3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C23H29N3O5/c1-3-17(2)30-21(28)16-26-13-10-23(31-22(26)29)8-11-25(12-9-23)20(27)14-18-4-6-19(15-24)7-5-18/h4-7,17H,3,8-14,16H2,1-2H3
InChIKeyXVUIMMOJMDUKIH-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.65
Rot. Bonds6

About butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate

butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate (PubChem CID 91195062) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate
PubChem CID91195062
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Namebutan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate
SMILESCCC(C)OC(=O)CN1CCC2(CCN(C(=O)Cc3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C23H29N3O5/c1-3-17(2)30-21(28)16-26-13-10-23(31-22(26)29)8-11-25(12-9-23)20(27)14-18-4-6-19(15-24)7-5-18/h4-7,17H,3,8-14,16H2,1-2H3
InChIKeyXVUIMMOJMDUKIH-UHFFFAOYSA-N
XLogP2.65
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-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
tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
CID 20622697
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66902239
2-(4-ethoxyphenyl)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone
CID 90565660
1-[2-(4-cyanophenyl)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151787
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268
3-ethyl-8-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70746131
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
N-[(2R)-butan-2-yl]-4-cyano-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 125499832
methyl 4-[2-(4-cyanophenyl)acetyl]morpholine-2-carboxylate
CID 78926753

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate?
The IUPAC name of butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate (CID 91195062) is butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate?
The canonical SMILES for butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate is CCC(C)OC(=O)CN1CCC2(CCN(C(=O)Cc3ccc(C#N)cc3)CC2)OC1=O.
What is the InChIKey of butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate?
The InChIKey is XVUIMMOJMDUKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-3-17(2)30-21(28)16-26-13-10-23(31-22(26)29)8-11-25(12-9-23)20(27)14-18-4-6-19(15-24)7-5-18/h4-7,17H,3,8-14,16H2,1-2H3.
What are the key properties of butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate?
butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate has a molecular weight of 427.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[9-[2-(4-cyanophenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetate is sourced from PubChem (CID 91195062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).