tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate

C25H28N2O5 — CID 153407395

IUPACtert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2COc2ccc3c(c2)C(=O)N=C3)cc1
InChIInChI=1S/C25H28N2O5/c1-25(2,3)32-24(29)27-13-18(22(14-27)16-5-8-19(30-4)9-6-16)15-31-20-10-7-17-12-26-23(28)21(17)11-20/h5-12,18,22H,13-15H2,1-4H3/t18-,22+/m0/s1
InChIKeyQQBOPFVSKKCYDG-PGRDOPGGSA-N
MW436.51 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 153407395) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID153407395
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Nametert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2COc2ccc3c(c2)C(=O)N=C3)cc1
InChIInChI=1S/C25H28N2O5/c1-25(2,3)32-24(29)27-13-18(22(14-27)16-5-8-19(30-4)9-6-16)15-31-20-10-7-17-12-26-23(28)21(17)11-20/h5-12,18,22H,13-15H2,1-4H3/t18-,22+/m0/s1
InChIKeyQQBOPFVSKKCYDG-PGRDOPGGSA-N
XLogP4.30
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 153407398
tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 152930293
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677350
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57364946
tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 159617066
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 153407395) is tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate is COc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2COc2ccc3c(c2)C(=O)N=C3)cc1.
What is the InChIKey of tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is QQBOPFVSKKCYDG-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-25(2,3)32-24(29)27-13-18(22(14-27)16-5-8-19(30-4)9-6-16)15-31-20-10-7-17-12-26-23(28)21(17)11-20/h5-12,18,22H,13-15H2,1-4H3/t18-,22+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153407395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).