tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate

C24H28N2O5 — CID 146837704

IUPACtert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(O)cc2)C1
InChIInChI=1S/C24H28N2O5/c1-24(2,3)31-23(29)26-12-17(21(13-26)15-4-7-18(27)8-5-15)14-30-19-9-6-16-11-25-22(28)20(16)10-19/h4-10,17,21,27H,11-14H2,1-3H3,(H,25,28)/t17-,21+/m1/s1
InChIKeySFKYVBPRNZIOCT-UTKZUKDTSA-N
MW424.50 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 146837704) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID146837704
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Nametert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(O)cc2)C1
InChIInChI=1S/C24H28N2O5/c1-24(2,3)31-23(29)26-12-17(21(13-26)15-4-7-18(27)8-5-15)14-30-19-9-6-16-11-25-22(28)20(16)10-19/h4-10,17,21,27H,11-14H2,1-3H3,(H,25,28)/t17-,21+/m1/s1
InChIKeySFKYVBPRNZIOCT-UTKZUKDTSA-N
XLogP3.67
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 146837704) is tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(O)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is SFKYVBPRNZIOCT-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-24(2,3)31-23(29)26-12-17(21(13-26)15-4-7-18(27)8-5-15)14-30-19-9-6-16-11-25-22(28)20(16)10-19/h4-10,17,21,27H,11-14H2,1-3H3,(H,25,28)/t17-,21+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146837704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).