(2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

C21H22N2O7S — CID 5275432

IUPAC(2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7S/c1-12(2)10-21(20(27)28)11-15(19(25)26)17(16-4-3-9-31-16)22(21)18(24)13-5-7-14(8-6-13)23(29)30/h3-9,12,15,17H,10-11H2,1-2H3,(H,25,26)(H,27,28)/t15-,17+,21-/m0/s1
InChIKeyHQDBCEUNKPQNFK-XPIZARPCSA-N
MW446.48 g/mol
LogP3.81
Rot. Bonds7

About (2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

(2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275432) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is (2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
PubChem CID5275432
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name(2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7S/c1-12(2)10-21(20(27)28)11-15(19(25)26)17(16-4-3-9-31-16)22(21)18(24)13-5-7-14(8-6-13)23(29)30/h3-9,12,15,17H,10-11H2,1-2H3,(H,25,26)(H,27,28)/t15-,17+,21-/m0/s1
InChIKeyHQDBCEUNKPQNFK-XPIZARPCSA-N
XLogP3.81
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-2-Isobutyl-5-thiophen-2-yl-1-(3-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275433
(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,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,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 101441362
2-Isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 10140025
2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic Acid
CID 10276858
1-(4-Fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
CID 22737034
2-(2-Methylpropyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 22737081
1-(3,4-Difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
CID 22737102

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (CID 5275432) is (2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is HQDBCEUNKPQNFK-XPIZARPCSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-12(2)10-21(20(27)28)11-15(19(25)26)17(16-4-3-9-31-16)22(21)18(24)13-5-7-14(8-6-13)23(29)30/h3-9,12,15,17H,10-11H2,1-2H3,(H,25,26)(H,27,28)/t15-,17+,21-/m0/s1.
What are the key properties of (2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 446.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).