[(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate

C30H41N3O8 — CID 70045377

IUPAC[(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate
SMILESCC(=O)O[C@@H](OC1CCN(C(=O)C(C)CC(=O)c2ccc(C#N)cc2)CC1)C1CCN(OC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H41N3O8/c1-20(18-26(35)23-8-6-22(19-31)7-9-23)27(36)32-14-12-25(13-15-32)39-28(38-21(2)34)24-10-16-33(17-11-24)41-29(37)40-30(3,4)5/h6-9,20,24-25,28H,10-18H2,1-5H3/t20?,28-/m0/s1
InChIKeyQADHQOMNUXONIY-GPIXMLASSA-N
MW571.67 g/mol
LogP4.24
Rot. Bonds9

About [(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate

[(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate (PubChem CID 70045377) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is [(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate.

Molecular Properties

Compound Name[(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate
PubChem CID70045377
Molecular FormulaC30H41N3O8
Molecular Weight571.67 g/mol
Exact Mass571.29
IUPAC Name[(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate
SMILESCC(=O)O[C@@H](OC1CCN(C(=O)C(C)CC(=O)c2ccc(C#N)cc2)CC1)C1CCN(OC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H41N3O8/c1-20(18-26(35)23-8-6-22(19-31)7-9-23)27(36)32-14-12-25(13-15-32)39-28(38-21(2)34)24-10-16-33(17-11-24)41-29(37)40-30(3,4)5/h6-9,20,24-25,28H,10-18H2,1-5H3/t20?,28-/m0/s1
InChIKeyQADHQOMNUXONIY-GPIXMLASSA-N
XLogP4.24
TPSA135.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate with MolForge

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Related Compounds

4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile
CID 57097460
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
CID 54563874
2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
CID 19691661
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10767914
N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide
CID 173315002
ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754712
ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 57277206
tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855131
methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate
CID 54249459
N-(1-acetylpiperidin-4-yl)-4-cyanobenzamide
CID 17463259
1-O-tert-butyl 4-O-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924445
4-[4-(1-acetylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 24732829

Frequently Asked Questions

What is the IUPAC name of [(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate?
The IUPAC name of [(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate (CID 70045377) is [(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate.
What is the SMILES notation for [(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate?
The canonical SMILES for [(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate is CC(=O)O[C@@H](OC1CCN(C(=O)C(C)CC(=O)c2ccc(C#N)cc2)CC1)C1CCN(OC(=O)OC(C)(C)C)CC1.
What is the InChIKey of [(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate?
The InChIKey is QADHQOMNUXONIY-GPIXMLASSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-20(18-26(35)23-8-6-22(19-31)7-9-23)27(36)32-14-12-25(13-15-32)39-28(38-21(2)34)24-10-16-33(17-11-24)41-29(37)40-30(3,4)5/h6-9,20,24-25,28H,10-18H2,1-5H3/t20?,28-/m0/s1.
What are the key properties of [(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate?
[(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate has a molecular weight of 571.67 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate is sourced from PubChem (CID 70045377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).