2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid

C20H28N2O5 — CID 90000489

IUPAC2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1c(CCC2CCCN2C(=O)O)cccc1NC(=O)C(C)(C)C
InChIInChI=1S/C20H28N2O5/c1-20(2,3)18(24)21-15-9-5-7-13(16(15)17(23)27-4)10-11-14-8-6-12-22(14)19(25)26/h5,7,9,14H,6,8,10-12H2,1-4H3,(H,21,24)(H,25,26)
InChIKeyYWFZSVZEZLAOON-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.53
Rot. Bonds5

About 2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid

2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid (PubChem CID 90000489) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid
PubChem CID90000489
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1c(CCC2CCCN2C(=O)O)cccc1NC(=O)C(C)(C)C
InChIInChI=1S/C20H28N2O5/c1-20(2,3)18(24)21-15-9-5-7-13(16(15)17(23)27-4)10-11-14-8-6-12-22(14)19(25)26/h5,7,9,14H,6,8,10-12H2,1-4H3,(H,21,24)(H,25,26)
InChIKeyYWFZSVZEZLAOON-UHFFFAOYSA-N
XLogP3.53
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid (CID 90000489) is 2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid is COC(=O)c1c(CCC2CCCN2C(=O)O)cccc1NC(=O)C(C)(C)C.
What is the InChIKey of 2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is YWFZSVZEZLAOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)18(24)21-15-9-5-7-13(16(15)17(23)27-4)10-11-14-8-6-12-22(14)19(25)26/h5,7,9,14H,6,8,10-12H2,1-4H3,(H,21,24)(H,25,26).
What are the key properties of 2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid?
2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90000489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).