(3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid

C13H21NO5 — CID 125153948

IUPAC(3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid
SMILESC[C@@H]1CC[C@H](CCC(=O)N2CCOC[C@H]2C(=O)O)O1
InChIInChI=1S/C13H21NO5/c1-9-2-3-10(19-9)4-5-12(15)14-6-7-18-8-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10-,11+/m1/s1
InChIKeyXNYGHQIEDDPLFG-MXWKQRLJSA-N
MW271.31 g/mol
LogP0.65
Rot. Bonds4

About (3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid

(3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid (PubChem CID 125153948) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid
PubChem CID125153948
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid
SMILESC[C@@H]1CC[C@H](CCC(=O)N2CCOC[C@H]2C(=O)O)O1
InChIInChI=1S/C13H21NO5/c1-9-2-3-10(19-9)4-5-12(15)14-6-7-18-8-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10-,11+/m1/s1
InChIKeyXNYGHQIEDDPLFG-MXWKQRLJSA-N
XLogP0.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-[3-[(2S,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid
CID 125153950
(3S)-4-[3-[(2R)-oxolan-2-yl]propanoyl]morpholine-3-carboxylic acid
CID 124513489
(3S)-4-[2-(cyclopropylmethoxy)acetyl]morpholine-3-carboxylic acid
CID 125151644
4-(2-propan-2-yloxyacetyl)morpholine-3-carboxylic acid
CID 112555118
(2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152752
(3R)-4-[2-[(2R)-oxolan-2-yl]acetyl]morpholine-3-carboxylic acid
CID 124513583
4-(2-cyclopentylsulfonylacetyl)morpholine-3-carboxylic acid
CID 119216843
4-[2-(4-tert-butylcyclohexyl)acetyl]morpholine-3-carboxylic acid
CID 120521645
4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid
CID 119215840
(2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid
CID 124702759
(3R)-4-[4-(4-methylphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125152832
(3S)-4-[2-[[(2S)-oxolan-2-yl]methoxy]acetyl]morpholine-3-carboxylic acid
CID 125152966

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid (CID 125153948) is (3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid is C[C@@H]1CC[C@H](CCC(=O)N2CCOC[C@H]2C(=O)O)O1.
What is the InChIKey of (3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid?
The InChIKey is XNYGHQIEDDPLFG-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9-2-3-10(19-9)4-5-12(15)14-6-7-18-8-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10-,11+/m1/s1.
What are the key properties of (3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid?
(3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125153948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).