(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H25NO7 — CID 98007063

IUPAC(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1cccc(O[C@@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H25NO7/c1-5-25-17(23)12-7-6-8-13(9-12)26-14-10-15(16(21)22)20(11-14)18(24)27-19(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyLLNQBJGVMJASDM-CABCVRRESA-N
MW379.41 g/mol
LogP2.70
Rot. Bonds5

About (2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 98007063) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is (2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID98007063
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1cccc(O[C@@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H25NO7/c1-5-25-17(23)12-7-6-8-13(9-12)26-14-10-15(16(21)22)20(11-14)18(24)27-19(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyLLNQBJGVMJASDM-CABCVRRESA-N
XLogP2.70
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 98007063) is (2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCOC(=O)c1cccc(O[C@@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of (2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LLNQBJGVMJASDM-CABCVRRESA-N. The full InChI is InChI=1S/C19H25NO7/c1-5-25-17(23)12-7-6-8-13(9-12)26-14-10-15(16(21)22)20(11-14)18(24)27-19(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 98007063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).