1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate

C25H29NO6 — CID 118530918

IUPAC1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H29NO6/c1-25(2,3)32-24(29)26-15-7-10-21(26)23(28)31-17-22(27)19-11-13-20(14-12-19)30-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3
InChIKeyZCJRXWHYYRIFGM-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.39
Rot. Bonds7

About 1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate (PubChem CID 118530918) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
PubChem CID118530918
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H29NO6/c1-25(2,3)32-24(29)26-15-7-10-21(26)23(28)31-17-22(27)19-11-13-20(14-12-19)30-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3
InChIKeyZCJRXWHYYRIFGM-UHFFFAOYSA-N
XLogP4.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618
1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 163962656
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158186859
1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081
2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386
1-O-tert-butyl 2-O-[2-[4-[4-[4-[(2S)-1-methylpyrrolidin-2-yl]-4-oxobutanoyl]phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 58498822

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate (CID 118530918) is 1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate?
The InChIKey is ZCJRXWHYYRIFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-25(2,3)32-24(29)26-15-7-10-21(26)23(28)31-17-22(27)19-11-13-20(14-12-19)30-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 439.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118530918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).