1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one

C20H31NO2 — CID 9207941

IUPAC1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H31NO2/c1-19(2,3)15-12-14(8-9-17(22)21-10-7-11-21)13-16(18(15)23)20(4,5)6/h12-13,23H,7-11H2,1-6H3
InChIKeyNCPLYDUUMCVVRD-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.15
Rot. Bonds3

About 1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one

1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one (PubChem CID 9207941) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
PubChem CID9207941
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H31NO2/c1-19(2,3)15-12-14(8-9-17(22)21-10-7-11-21)13-16(18(15)23)20(4,5)6/h12-13,23H,7-11H2,1-6H3
InChIKeyNCPLYDUUMCVVRD-UHFFFAOYSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one (CID 9207941) is 1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one is CC(C)(C)c1cc(CCC(=O)N2CCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
The InChIKey is NCPLYDUUMCVVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-19(2,3)15-12-14(8-9-17(22)21-10-7-11-21)13-16(18(15)23)20(4,5)6/h12-13,23H,7-11H2,1-6H3.
What are the key properties of 1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one has a molecular weight of 317.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 9207941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).