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

C33H40N2O7 — CID 58498822

IUPAC1-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
SMILESCN1CCC[C@H]1C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C33H40N2O7/c1-33(2,3)42-32(40)35-20-6-8-27(35)31(39)41-21-30(38)25-15-11-23(12-16-25)22-9-13-24(14-10-22)28(36)17-18-29(37)26-7-5-19-34(26)4/h9-16,26-27H,5-8,17-21H2,1-4H3/t26-,27-/m0/s1
InChIKeyWJYABSAIMXPTNW-SVBPBHIXSA-N
MW576.69 g/mol
LogP5.11
Rot. Bonds10

About 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

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 (PubChem CID 58498822) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58498822
Molecular FormulaC33H40N2O7
Molecular Weight576.69 g/mol
Exact Mass576.28
IUPAC Name1-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
SMILESCN1CCC[C@H]1C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C33H40N2O7/c1-33(2,3)42-32(40)35-20-6-8-27(35)31(39)41-21-30(38)25-15-11-23(12-16-25)22-9-13-24(14-10-22)28(36)17-18-29(37)26-7-5-19-34(26)4/h9-16,26-27H,5-8,17-21H2,1-4H3/t26-,27-/m0/s1
InChIKeyWJYABSAIMXPTNW-SVBPBHIXSA-N
XLogP5.11
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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CID 77449072
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CID 59611081
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CID 118530918
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2-O-[2-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-oxoethyl] 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
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2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 67991444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC[C@H]1C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is WJYABSAIMXPTNW-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H40N2O7/c1-33(2,3)42-32(40)35-20-6-8-27(35)31(39)41-21-30(38)25-15-11-23(12-16-25)22-9-13-24(14-10-22)28(36)17-18-29(37)26-7-5-19-34(26)4/h9-16,26-27H,5-8,17-21H2,1-4H3/t26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 576.69 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58498822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).