ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate

C33H47NO5S — CID 44532898

IUPACditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCC(C)CC1(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)C(c2cccs2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H47NO5S/c1-21(2)19-33(29(37)39-32(9,10)11)20-24(28(36)38-31(6,7)8)26(25-13-12-18-40-25)34(33)27(35)22-14-16-23(17-15-22)30(3,4)5/h12-18,21,24,26H,19-20H2,1-11H3
InChIKeyPHBWUHIPBQQVQE-UHFFFAOYSA-N
MW569.81 g/mol
LogP7.72
Rot. Bonds6

About ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate

ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate (PubChem CID 44532898) has the molecular formula C33H47NO5S and a molecular weight of 569.81 g/mol. Its IUPAC name is ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
PubChem CID44532898
Molecular FormulaC33H47NO5S
Molecular Weight569.81 g/mol
Exact Mass569.32
IUPAC Nameditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCC(C)CC1(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)C(c2cccs2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H47NO5S/c1-21(2)19-33(29(37)39-32(9,10)11)20-24(28(36)38-31(6,7)8)26(25-13-12-18-40-25)34(33)27(35)22-14-16-23(17-15-22)30(3,4)5/h12-18,21,24,26H,19-20H2,1-11H3
InChIKeyPHBWUHIPBQQVQE-UHFFFAOYSA-N
XLogP7.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.81
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S,5R)-2-Isobutyl-5-(2-thienyl)-1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275422
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 44432022
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(3-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275433
(2S,4S,5R)-2-isobutyl-1-(naphthalene-1-carbonyl)-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275437
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 16110207
(2S,4S,5R)-1-benzoyl-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275430
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(2-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275434
(2S,4R,5S)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 16727650
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390075
(2R,3S,5S)-5-methoxycarbonyl-5-(2-methylpropyl)-2-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 44432011
(2S,4S,5R)-4-methoxycarbonyl-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432013
dimethyl (2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylate
CID 44432014

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate (CID 44532898) is ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate is CC(C)CC1(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)C(c2cccs2)N1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate?
The InChIKey is PHBWUHIPBQQVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO5S/c1-21(2)19-33(29(37)39-32(9,10)11)20-24(28(36)38-31(6,7)8)26(25-13-12-18-40-25)34(33)27(35)22-14-16-23(17-15-22)30(3,4)5/h12-18,21,24,26H,19-20H2,1-11H3.
What are the key properties of ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate?
ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate has a molecular weight of 569.81 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 44532898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).