tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile

C26H34N2O4 — CID 145270458

IUPACtert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile
SMILESCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)CC2C)cc1.COc1cccc(C#N)c1
InChIInChI=1S/C18H27NO3.C8H7NO/c1-13-12-19(17(20)22-18(2,3)4)11-10-16(13)14-6-8-15(21-5)9-7-14;1-10-8-4-2-3-7(5-8)6-9/h6-9,13,16H,10-12H2,1-5H3;2-5H,1H3/t13?,16-;/m1./s1
InChIKeyUESXEDLNARHRHG-SJECBDQJSA-N
MW438.57 g/mol
LogP5.62
Rot. Bonds3

About tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile

tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile (PubChem CID 145270458) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile.

Molecular Properties

Compound Nametert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile
PubChem CID145270458
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Nametert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile
SMILESCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)CC2C)cc1.COc1cccc(C#N)c1
InChIInChI=1S/C18H27NO3.C8H7NO/c1-13-12-19(17(20)22-18(2,3)4)11-10-16(13)14-6-8-15(21-5)9-7-14;1-10-8-4-2-3-7(5-8)6-9/h6-9,13,16H,10-12H2,1-5H3;2-5H,1H3/t13?,16-;/m1./s1
InChIKeyUESXEDLNARHRHG-SJECBDQJSA-N
XLogP5.62
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 130263932
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
CID 155752114
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
CID 20775565
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 53398338
tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate
CID 118043220

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile?
The IUPAC name of tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile (CID 145270458) is tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile.
What is the SMILES notation for tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile?
The canonical SMILES for tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile is COc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)CC2C)cc1.COc1cccc(C#N)c1.
What is the InChIKey of tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile?
The InChIKey is UESXEDLNARHRHG-SJECBDQJSA-N. The full InChI is InChI=1S/C18H27NO3.C8H7NO/c1-13-12-19(17(20)22-18(2,3)4)11-10-16(13)14-6-8-15(21-5)9-7-14;1-10-8-4-2-3-7(5-8)6-9/h6-9,13,16H,10-12H2,1-5H3;2-5H,1H3/t13?,16-;/m1./s1.
What are the key properties of tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile?
tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile has a molecular weight of 438.57 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile is sourced from PubChem (CID 145270458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).