3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid

C13H25NO3 — CID 129013812

IUPAC3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid
SMILESCCCCC(C)N1CCO[C@@H](CCC(=O)O)C1
InChIInChI=1S/C13H25NO3/c1-3-4-5-11(2)14-8-9-17-12(10-14)6-7-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)/t11?,12-/m0/s1
InChIKeyKEPWUMLBCQOLAI-KIYNQFGBSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds7

About 3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid

3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid (PubChem CID 129013812) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid
PubChem CID129013812
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid
SMILESCCCCC(C)N1CCO[C@@H](CCC(=O)O)C1
InChIInChI=1S/C13H25NO3/c1-3-4-5-11(2)14-8-9-17-12(10-14)6-7-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)/t11?,12-/m0/s1
InChIKeyKEPWUMLBCQOLAI-KIYNQFGBSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid (CID 129013812) is 3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid is CCCCC(C)N1CCO[C@@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid?
The InChIKey is KEPWUMLBCQOLAI-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-4-5-11(2)14-8-9-17-12(10-14)6-7-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)/t11?,12-/m0/s1.
What are the key properties of 3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid?
3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-hexan-2-ylmorpholin-2-yl]propanoic acid is sourced from PubChem (CID 129013812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).