1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one

C19H29NO4 — CID 143227176

IUPAC1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(N2CC(O)[C@@H](OC)C2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C19H29NO4/c1-7-15(21)12-8-13(19(2,3)4)18(24-6)14(9-12)20-10-16(22)17(11-20)23-5/h8-9,16-17,22H,7,10-11H2,1-6H3/t16?,17-/m0/s1
InChIKeyJHPDRPIFECIFFY-DJNXLDHESA-N
MW335.44 g/mol
LogP2.78
Rot. Bonds5

About 1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one

1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one (PubChem CID 143227176) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one
PubChem CID143227176
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(N2CC(O)[C@@H](OC)C2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C19H29NO4/c1-7-15(21)12-8-13(19(2,3)4)18(24-6)14(9-12)20-10-16(22)17(11-20)23-5/h8-9,16-17,22H,7,10-11H2,1-6H3/t16?,17-/m0/s1
InChIKeyJHPDRPIFECIFFY-DJNXLDHESA-N
XLogP2.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one?
The IUPAC name of 1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one (CID 143227176) is 1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one.
What is the SMILES notation for 1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one?
The canonical SMILES for 1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one is CCC(=O)c1cc(N2CC(O)[C@@H](OC)C2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one?
The InChIKey is JHPDRPIFECIFFY-DJNXLDHESA-N. The full InChI is InChI=1S/C19H29NO4/c1-7-15(21)12-8-13(19(2,3)4)18(24-6)14(9-12)20-10-16(22)17(11-20)23-5/h8-9,16-17,22H,7,10-11H2,1-6H3/t16?,17-/m0/s1.
What are the key properties of 1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one?
1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one has a molecular weight of 335.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-[(4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]propan-1-one is sourced from PubChem (CID 143227176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).