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(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid

C18H20N2O6 — CID 11142918

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C18H20N2O6/c21-15(19-8-2-6-13(19)17(23)24)11-4-1-5-12(10-11)16(22)20-9-3-7-14(20)18(25)26/h1,4-5,10,13-14H,2-3,6-9H2,(H,23,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyJLYDCAQMYVTAPJ-KBPBESRZSA-N
MW360.37 g/mol
LogP1.07
Rot. Bonds4

About (2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11142918) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID11142918
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C18H20N2O6/c21-15(19-8-2-6-13(19)17(23)24)11-4-1-5-12(10-11)16(22)20-9-3-7-14(20)18(25)26/h1,4-5,10,13-14H,2-3,6-9H2,(H,23,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyJLYDCAQMYVTAPJ-KBPBESRZSA-N
XLogP1.07
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 11142918) is (2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JLYDCAQMYVTAPJ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20N2O6/c21-15(19-8-2-6-13(19)17(23)24)11-4-1-5-12(10-11)16(22)20-9-3-7-14(20)18(25)26/h1,4-5,10,13-14H,2-3,6-9H2,(H,23,24)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11142918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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