tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate

C28H32N2O3 — CID 175122139

IUPACtert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate
SMILESCc1ccccc1-c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccn2)c1
InChIInChI=1S/C28H32N2O3/c1-20-9-5-6-10-23(20)21-12-13-26(24(19-21)25-11-7-8-16-29-25)32-22-14-17-30(18-15-22)27(31)33-28(2,3)4/h5-13,16,19,22H,14-15,17-18H2,1-4H3
InChIKeyYBLXDJRIKJXERA-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.50
Rot. Bonds4

About tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate (PubChem CID 175122139) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate
PubChem CID175122139
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Nametert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate
SMILESCc1ccccc1-c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccn2)c1
InChIInChI=1S/C28H32N2O3/c1-20-9-5-6-10-23(20)21-12-13-26(24(19-21)25-11-7-8-16-29-25)32-22-14-17-30(18-15-22)27(31)33-28(2,3)4/h5-13,16,19,22H,14-15,17-18H2,1-4H3
InChIKeyYBLXDJRIKJXERA-UHFFFAOYSA-N
XLogP6.50
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-methyl-2-pyridin-2-ylphenyl)piperidine-1-carboxylate
CID 170633547
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(6-methylquinolin-4-yl)oxypiperidine-1-carboxylate
CID 143199953
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate
CID 58522855
tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060
tert-butyl 4-[(5-amino-3-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 68624895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate (CID 175122139) is tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate is Cc1ccccc1-c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccn2)c1.
What is the InChIKey of tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate?
The InChIKey is YBLXDJRIKJXERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-20-9-5-6-10-23(20)21-12-13-26(24(19-21)25-11-7-8-16-29-25)32-22-14-17-30(18-15-22)27(31)33-28(2,3)4/h5-13,16,19,22H,14-15,17-18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 175122139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).