2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid

C22H30N2O8 — CID 123159109

IUPAC2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C1(Cc2cc(OC)c(OC)c(OC)c2)CCCN1C(=O)C1CCCN1C(=O)O
InChIInChI=1S/C22H30N2O8/c1-29-16-11-14(12-17(30-2)18(16)31-3)13-22(20(26)32-4)8-6-10-24(22)19(25)15-7-5-9-23(15)21(27)28/h11-12,15H,5-10,13H2,1-4H3,(H,27,28)
InChIKeySOQXWECGWBLYRQ-UHFFFAOYSA-N
MW450.49 g/mol
LogP1.93
Rot. Bonds7

About 2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid

2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 123159109) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID123159109
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C1(Cc2cc(OC)c(OC)c(OC)c2)CCCN1C(=O)C1CCCN1C(=O)O
InChIInChI=1S/C22H30N2O8/c1-29-16-11-14(12-17(30-2)18(16)31-3)13-22(20(26)32-4)8-6-10-24(22)19(25)15-7-5-9-23(15)21(27)28/h11-12,15H,5-10,13H2,1-4H3,(H,27,28)
InChIKeySOQXWECGWBLYRQ-UHFFFAOYSA-N
XLogP1.93
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 123159109) is 2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid is COC(=O)C1(Cc2cc(OC)c(OC)c(OC)c2)CCCN1C(=O)C1CCCN1C(=O)O.
What is the InChIKey of 2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SOQXWECGWBLYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O8/c1-29-16-11-14(12-17(30-2)18(16)31-3)13-22(20(26)32-4)8-6-10-24(22)19(25)15-7-5-9-23(15)21(27)28/h11-12,15H,5-10,13H2,1-4H3,(H,27,28).
What are the key properties of 2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 450.49 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxycarbonyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123159109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).