(2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid

C13H21NO5 — CID 56843171

IUPAC(2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid
SMILESCCCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)CCC)C1
InChIInChI=1S/C13H21NO5/c1-3-5-11(15)14-8-9(7-10(14)13(17)18)19-12(16)6-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyXRFHWHZZTBJRTA-ZJUUUORDSA-N
MW271.31 g/mol
LogP1.18
Rot. Bonds6

About (2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid

(2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid (PubChem CID 56843171) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid
PubChem CID56843171
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid
SMILESCCCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)CCC)C1
InChIInChI=1S/C13H21NO5/c1-3-5-11(15)14-8-9(7-10(14)13(17)18)19-12(16)6-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyXRFHWHZZTBJRTA-ZJUUUORDSA-N
XLogP1.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid (CID 56843171) is (2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid is CCCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)CCC)C1.
What is the InChIKey of (2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid?
The InChIKey is XRFHWHZZTBJRTA-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO5/c1-3-5-11(15)14-8-9(7-10(14)13(17)18)19-12(16)6-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56843171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).