ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate

C24H38N2O3Si — CID 66955526

IUPACethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(C[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(C#N)cc2)C1
InChIInChI=1S/C24H38N2O3Si/c1-7-28-23(27)15-20-9-8-14-26(17-20)18-22(29-30(5,6)24(2,3)4)21-12-10-19(16-25)11-13-21/h10-13,20,22H,7-9,14-15,17-18H2,1-6H3/t20-,22+/m1/s1
InChIKeyYIPJLNGQPCQDAC-IRLDBZIGSA-N
MW430.67 g/mol
LogP5.29
Rot. Bonds8

About ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate

ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate (PubChem CID 66955526) has the molecular formula C24H38N2O3Si and a molecular weight of 430.67 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate
PubChem CID66955526
Molecular FormulaC24H38N2O3Si
Molecular Weight430.67 g/mol
Exact Mass430.27
IUPAC Nameethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(C[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(C#N)cc2)C1
InChIInChI=1S/C24H38N2O3Si/c1-7-28-23(27)15-20-9-8-14-26(17-20)18-22(29-30(5,6)24(2,3)4)21-12-10-19(16-25)11-13-21/h10-13,20,22H,7-9,14-15,17-18H2,1-6H3/t20-,22+/m1/s1
InChIKeyYIPJLNGQPCQDAC-IRLDBZIGSA-N
XLogP5.29
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate
CID 66955528
ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate
CID 66955120
ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate
CID 58374196
4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 43590204
(4-cyanophenyl)methyl 2-cyclopentylacetate
CID 2405362
N-butyl-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)acetamide
CID 12968555
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 10828109
ethyl 4-(3-ethylpiperidin-1-yl)-3-hydroxybutanoate
CID 82778322
4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 64599116
ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate
CID 86711700
N-(4-cyanophenyl)-2-(3-ethylpiperidin-1-yl)acetamide
CID 43430359

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate (CID 66955526) is ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(C[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(C#N)cc2)C1.
What is the InChIKey of ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate?
The InChIKey is YIPJLNGQPCQDAC-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H38N2O3Si/c1-7-28-23(27)15-20-9-8-14-26(17-20)18-22(29-30(5,6)24(2,3)4)21-12-10-19(16-25)11-13-21/h10-13,20,22H,7-9,14-15,17-18H2,1-6H3/t20-,22+/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate?
ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate has a molecular weight of 430.67 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate is sourced from PubChem (CID 66955526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).