(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid

C15H26N2O5 — CID 5329286

IUPAC(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C15H26N2O5/c1-5-22-15(21)10-7-12(14(19)20)17-13(10)11(6-8(2)3)16-9(4)18/h8,10-13,17H,5-7H2,1-4H3,(H,16,18)(H,19,20)/t10-,11+,12-,13-/m1/s1
InChIKeyXDRFESVRHDQWCN-YVECIDJPSA-N
MW314.38 g/mol
LogP0.53
Rot. Bonds7

About (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid

(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 5329286) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID5329286
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C15H26N2O5/c1-5-22-15(21)10-7-12(14(19)20)17-13(10)11(6-8(2)3)16-9(4)18/h8,10-13,17H,5-7H2,1-4H3,(H,16,18)(H,19,20)/t10-,11+,12-,13-/m1/s1
InChIKeyXDRFESVRHDQWCN-YVECIDJPSA-N
XLogP0.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid (CID 5329286) is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid is CCOC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is XDRFESVRHDQWCN-YVECIDJPSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-5-22-15(21)10-7-12(14(19)20)17-13(10)11(6-8(2)3)16-9(4)18/h8,10-13,17H,5-7H2,1-4H3,(H,16,18)(H,19,20)/t10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid?
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5329286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).