(2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid

C20H28N2O4 — CID 56750702

IUPAC(2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCN1[C@@H](c2ccccc2)[C@@H](C(=O)NCC2CCOCC2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-20(19(24)25)12-16(17(22(20)2)15-6-4-3-5-7-15)18(23)21-13-14-8-10-26-11-9-14/h3-7,14,16-17H,8-13H2,1-2H3,(H,21,23)(H,24,25)/t16-,17-,20-/m0/s1
InChIKeyOGYONVATXRHORS-ZWOKBUDYSA-N
MW360.45 g/mol
LogP2.07
Rot. Bonds5

About (2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 56750702) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID56750702
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCN1[C@@H](c2ccccc2)[C@@H](C(=O)NCC2CCOCC2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-20(19(24)25)12-16(17(22(20)2)15-6-4-3-5-7-15)18(23)21-13-14-8-10-26-11-9-14/h3-7,14,16-17H,8-13H2,1-2H3,(H,21,23)(H,24,25)/t16-,17-,20-/m0/s1
InChIKeyOGYONVATXRHORS-ZWOKBUDYSA-N
XLogP2.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 56750702) is (2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid is CN1[C@@H](c2ccccc2)[C@@H](C(=O)NCC2CCOCC2)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is OGYONVATXRHORS-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-20(19(24)25)12-16(17(22(20)2)15-6-4-3-5-7-15)18(23)21-13-14-8-10-26-11-9-14/h3-7,14,16-17H,8-13H2,1-2H3,(H,21,23)(H,24,25)/t16-,17-,20-/m0/s1.
What are the key properties of (2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56750702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).