tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate

C22H25NO3 — CID 69486835

IUPACtert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate
SMILESCc1cc(C2CC2)ncc1-c1cccc(C(=O)CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H25NO3/c1-14-10-19(15-8-9-15)23-13-18(14)16-6-5-7-17(11-16)20(24)12-21(25)26-22(2,3)4/h5-7,10-11,13,15H,8-9,12H2,1-4H3
InChIKeyULGQMAUZNANTRB-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate

tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate (PubChem CID 69486835) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate
PubChem CID69486835
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate
SMILESCc1cc(C2CC2)ncc1-c1cccc(C(=O)CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H25NO3/c1-14-10-19(15-8-9-15)23-13-18(14)16-6-5-7-17(11-16)20(24)12-21(25)26-22(2,3)4/h5-7,10-11,13,15H,8-9,12H2,1-4H3
InChIKeyULGQMAUZNANTRB-UHFFFAOYSA-N
XLogP4.85
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate (CID 69486835) is tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate is Cc1cc(C2CC2)ncc1-c1cccc(C(=O)CC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate?
The InChIKey is ULGQMAUZNANTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14-10-19(15-8-9-15)23-13-18(14)16-6-5-7-17(11-16)20(24)12-21(25)26-22(2,3)4/h5-7,10-11,13,15H,8-9,12H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate?
tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate has a molecular weight of 351.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 69486835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).