(3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid

C9H15NO4 — CID 68809180

IUPAC(3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid
SMILESCCC[C@H]1C(=O)OC[C@H](C)N1C(=O)O
InChIInChI=1S/C9H15NO4/c1-3-4-7-8(11)14-5-6(2)10(7)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)/t6-,7-/m0/s1
InChIKeyYBAFOMYWFGYYDJ-BQBZGAKWSA-N
MW201.22 g/mol
LogP1.08
Rot. Bonds2

About (3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid

(3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid (PubChem CID 68809180) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid
PubChem CID68809180
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid
SMILESCCC[C@H]1C(=O)OC[C@H](C)N1C(=O)O
InChIInChI=1S/C9H15NO4/c1-3-4-7-8(11)14-5-6(2)10(7)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)/t6-,7-/m0/s1
InChIKeyYBAFOMYWFGYYDJ-BQBZGAKWSA-N
XLogP1.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid?
The IUPAC name of (3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid (CID 68809180) is (3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid?
The canonical SMILES for (3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid is CCC[C@H]1C(=O)OC[C@H](C)N1C(=O)O.
What is the InChIKey of (3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid?
The InChIKey is YBAFOMYWFGYYDJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-4-7-8(11)14-5-6(2)10(7)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)/t6-,7-/m0/s1.
What are the key properties of (3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid?
(3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-methyl-2-oxo-3-propylmorpholine-4-carboxylic acid is sourced from PubChem (CID 68809180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).