tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate

C24H29NO5 — CID 69486907

IUPACtert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc(-c2ccnc(COC3CCCCO3)c2)c1
InChIInChI=1S/C24H29NO5/c1-24(2,3)30-22(27)15-21(26)19-8-6-7-17(13-19)18-10-11-25-20(14-18)16-29-23-9-4-5-12-28-23/h6-8,10-11,13-14,23H,4-5,9,12,15-16H2,1-3H3
InChIKeyMHOIZXNWGRDLBM-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.71
Rot. Bonds7

About tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate

tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate (PubChem CID 69486907) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate
PubChem CID69486907
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Nametert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc(-c2ccnc(COC3CCCCO3)c2)c1
InChIInChI=1S/C24H29NO5/c1-24(2,3)30-22(27)15-21(26)19-8-6-7-17(13-19)18-10-11-25-20(14-18)16-29-23-9-4-5-12-28-23/h6-8,10-11,13-14,23H,4-5,9,12,15-16H2,1-3H3
InChIKeyMHOIZXNWGRDLBM-UHFFFAOYSA-N
XLogP4.71
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide
CID 90912500
tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate
CID 69487357
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate
CID 86589425
methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate
CID 69489989
3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid
CID 18613292
3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid
CID 18548803
tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate
CID 69486835
3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid
CID 18613074
methyl 7-[3-(oxan-2-yloxymethyl)phenyl]naphthalene-2-carboxylate
CID 10022408
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 94840528
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate (CID 69486907) is tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1cccc(-c2ccnc(COC3CCCCO3)c2)c1.
What is the InChIKey of tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate?
The InChIKey is MHOIZXNWGRDLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-24(2,3)30-22(27)15-21(26)19-8-6-7-17(13-19)18-10-11-25-20(14-18)16-29-23-9-4-5-12-28-23/h6-8,10-11,13-14,23H,4-5,9,12,15-16H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate?
tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate has a molecular weight of 411.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate is sourced from PubChem (CID 69486907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).