3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid

C45H76N2O16 — CID 90964335

IUPAC3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C)C1CN(C(O)COC(=O)C(C)(C)CC)C(C(=O)O)C1CC(=O)O.CCC(C)(C)C(=O)OC(C(=O)O)C1CCCCC1.CCC(C)(C)C(=O)OCC(O)N1CCCC1C(=O)O
InChIInChI=1S/C18H29NO7.C14H24O4.C13H23NO5/c1-6-18(4,5)17(25)26-9-13(20)19-8-12(10(2)3)11(7-14(21)22)15(19)16(23)24;1-4-14(2,3)13(17)18-11(12(15)16)10-8-6-5-7-9-10;1-4-13(2,3)12(18)19-8-10(15)14-7-5-6-9(14)11(16)17/h11-13,15,20H,2,6-9H2,1,3-5H3,(H,21,22)(H,23,24);10-11H,4-9H2,1-3H3,(H,15,16);9-10,15H,4-8H2,1-3H3,(H,16,17)
InChIKeyCGICHNDESIPCDX-UHFFFAOYSA-N
MW901.10 g/mol
LogP5.17
Rot. Bonds20

About 3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid

3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid (PubChem CID 90964335) has the molecular formula C45H76N2O16 and a molecular weight of 901.10 g/mol. Its IUPAC name is 3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid
PubChem CID90964335
Molecular FormulaC45H76N2O16
Molecular Weight901.10 g/mol
Exact Mass900.52
IUPAC Name3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C)C1CN(C(O)COC(=O)C(C)(C)CC)C(C(=O)O)C1CC(=O)O.CCC(C)(C)C(=O)OC(C(=O)O)C1CCCCC1.CCC(C)(C)C(=O)OCC(O)N1CCCC1C(=O)O
InChIInChI=1S/C18H29NO7.C14H24O4.C13H23NO5/c1-6-18(4,5)17(25)26-9-13(20)19-8-12(10(2)3)11(7-14(21)22)15(19)16(23)24;1-4-14(2,3)13(17)18-11(12(15)16)10-8-6-5-7-9-10;1-4-13(2,3)12(18)19-8-10(15)14-7-5-6-9(14)11(16)17/h11-13,15,20H,2,6-9H2,1,3-5H3,(H,21,22)(H,23,24);10-11H,4-9H2,1-3H3,(H,15,16);9-10,15H,4-8H2,1-3H3,(H,16,17)
InChIKeyCGICHNDESIPCDX-UHFFFAOYSA-N
XLogP5.17
TPSA275.04 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500901.10
LogP ≤ 55.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid (CID 90964335) is 3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid is C=C(C)C1CN(C(O)COC(=O)C(C)(C)CC)C(C(=O)O)C1CC(=O)O.CCC(C)(C)C(=O)OC(C(=O)O)C1CCCCC1.CCC(C)(C)C(=O)OCC(O)N1CCCC1C(=O)O.
What is the InChIKey of 3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CGICHNDESIPCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO7.C14H24O4.C13H23NO5/c1-6-18(4,5)17(25)26-9-13(20)19-8-12(10(2)3)11(7-14(21)22)15(19)16(23)24;1-4-14(2,3)13(17)18-11(12(15)16)10-8-6-5-7-9-10;1-4-13(2,3)12(18)19-8-10(15)14-7-5-6-9(14)11(16)17/h11-13,15,20H,2,6-9H2,1,3-5H3,(H,21,22)(H,23,24);10-11H,4-9H2,1-3H3,(H,15,16);9-10,15H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid?
3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 901.10 g/mol, XLogP of 5.17, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;2-cyclohexyl-2-(2,2-dimethylbutanoyloxy)acetic acid;1-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90964335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).