(2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid

C22H23NO6 — CID 67263012

IUPAC(2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1cc(C)ccc1O[C@@H]1CN(C(=O)c2ccccc2)[C@](C)(C(=O)O)C1
InChIInChI=1S/C22H23NO6/c1-14-9-10-18(17(11-14)20(25)28-3)29-16-12-22(2,21(26)27)23(13-16)19(24)15-7-5-4-6-8-15/h4-11,16H,12-13H2,1-3H3,(H,26,27)/t16-,22-/m0/s1
InChIKeyKRDMPMFEDIPEJQ-AOMKIAJQSA-N
MW397.43 g/mol
LogP2.92
Rot. Bonds5

About (2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid

(2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 67263012) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID67263012
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1cc(C)ccc1O[C@@H]1CN(C(=O)c2ccccc2)[C@](C)(C(=O)O)C1
InChIInChI=1S/C22H23NO6/c1-14-9-10-18(17(11-14)20(25)28-3)29-16-12-22(2,21(26)27)23(13-16)19(24)15-7-5-4-6-8-15/h4-11,16H,12-13H2,1-3H3,(H,26,27)/t16-,22-/m0/s1
InChIKeyKRDMPMFEDIPEJQ-AOMKIAJQSA-N
XLogP2.92
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid (CID 67263012) is (2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid is COC(=O)c1cc(C)ccc1O[C@@H]1CN(C(=O)c2ccccc2)[C@](C)(C(=O)O)C1.
What is the InChIKey of (2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is KRDMPMFEDIPEJQ-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H23NO6/c1-14-9-10-18(17(11-14)20(25)28-3)29-16-12-22(2,21(26)27)23(13-16)19(24)15-7-5-4-6-8-15/h4-11,16H,12-13H2,1-3H3,(H,26,27)/t16-,22-/m0/s1.
What are the key properties of (2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67263012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).