2-benzyl-2-morpholin-4-ylpropanedioic acid

C14H17NO5 — CID 19736376

IUPAC2-benzyl-2-morpholin-4-ylpropanedioic acid
SMILESO=C(O)C(Cc1ccccc1)(C(=O)O)N1CCOCC1
InChIInChI=1S/C14H17NO5/c16-12(17)14(13(18)19,15-6-8-20-9-7-15)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,17)(H,18,19)
InChIKeyHOBNKXDYLJXBHB-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.47
Rot. Bonds5

About 2-benzyl-2-morpholin-4-ylpropanedioic acid

2-benzyl-2-morpholin-4-ylpropanedioic acid (PubChem CID 19736376) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-benzyl-2-morpholin-4-ylpropanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-morpholin-4-ylpropanedioic acid
PubChem CID19736376
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-benzyl-2-morpholin-4-ylpropanedioic acid
SMILESO=C(O)C(Cc1ccccc1)(C(=O)O)N1CCOCC1
InChIInChI=1S/C14H17NO5/c16-12(17)14(13(18)19,15-6-8-20-9-7-15)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,17)(H,18,19)
InChIKeyHOBNKXDYLJXBHB-UHFFFAOYSA-N
XLogP0.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-morpholin-4-ylpropanedioic acid?
The IUPAC name of 2-benzyl-2-morpholin-4-ylpropanedioic acid (CID 19736376) is 2-benzyl-2-morpholin-4-ylpropanedioic acid.
What is the SMILES notation for 2-benzyl-2-morpholin-4-ylpropanedioic acid?
The canonical SMILES for 2-benzyl-2-morpholin-4-ylpropanedioic acid is O=C(O)C(Cc1ccccc1)(C(=O)O)N1CCOCC1.
What is the InChIKey of 2-benzyl-2-morpholin-4-ylpropanedioic acid?
The InChIKey is HOBNKXDYLJXBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-12(17)14(13(18)19,15-6-8-20-9-7-15)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,17)(H,18,19).
What are the key properties of 2-benzyl-2-morpholin-4-ylpropanedioic acid?
2-benzyl-2-morpholin-4-ylpropanedioic acid has a molecular weight of 279.29 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-morpholin-4-ylpropanedioic acid is sourced from PubChem (CID 19736376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).