tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate

C25H27NO2 — CID 170554812

IUPACtert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate
SMILESCC(C)(C)OC(=O)C(CC(c1ccccc1)c1ccccc1)c1ccccn1
InChIInChI=1S/C25H27NO2/c1-25(2,3)28-24(27)22(23-16-10-11-17-26-23)18-21(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,21-22H,18H2,1-3H3
InChIKeyNYBPEDIFDHLNFX-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.73
Rot. Bonds6

About tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate

tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate (PubChem CID 170554812) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate.

Molecular Properties

Compound Nametert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate
PubChem CID170554812
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate
SMILESCC(C)(C)OC(=O)C(CC(c1ccccc1)c1ccccc1)c1ccccn1
InChIInChI=1S/C25H27NO2/c1-25(2,3)28-24(27)22(23-16-10-11-17-26-23)18-21(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,21-22H,18H2,1-3H3
InChIKeyNYBPEDIFDHLNFX-UHFFFAOYSA-N
XLogP5.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-hydroxy-1-pyridin-2-ylethyl)carbamate
CID 10728628
tert-butyl 2-(phenylmethoxycarbonylamino)-2-pyridin-2-ylacetate
CID 133061507
ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
2,2-dimethyl-N-(2-phenyl-2-pyridin-2-ylethyl)propanamide
CID 16927739
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
4-hydroxy-2-pyridin-2-ylpentanoic acid
CID 24976010
tert-butyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]acetate
CID 81402004
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
methyl 2-pyridin-2-yl-3-sulfanylpropanoate
CID 117241525
(4S)-4-phenyl-4-pyridin-2-ylbutanoic acid
CID 95562119
N-(2-phenyl-2-pyridin-2-ylethyl)acetamide
CID 16927789
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid
CID 124654287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate?
The IUPAC name of tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate (CID 170554812) is tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate.
What is the SMILES notation for tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate?
The canonical SMILES for tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate is CC(C)(C)OC(=O)C(CC(c1ccccc1)c1ccccc1)c1ccccn1.
What is the InChIKey of tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate?
The InChIKey is NYBPEDIFDHLNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-25(2,3)28-24(27)22(23-16-10-11-17-26-23)18-21(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,21-22H,18H2,1-3H3.
What are the key properties of tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate?
tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate has a molecular weight of 373.50 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-diphenyl-2-pyridin-2-ylbutanoate is sourced from PubChem (CID 170554812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).