2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid

C17H18ClNO4 — CID 118622971

IUPAC2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid
SMILESC#C[C@@H]1[C@H](c2ccc(Cl)cc2)OCC(=O)N1C(CCC)C(=O)O
InChIInChI=1S/C17H18ClNO4/c1-3-5-14(17(21)22)19-13(4-2)16(23-10-15(19)20)11-6-8-12(18)9-7-11/h2,6-9,13-14,16H,3,5,10H2,1H3,(H,21,22)/t13-,14?,16+/m1/s1
InChIKeyVLNKPYBENHUFTO-XIFZVWCKSA-N
MW335.79 g/mol
LogP2.49
Rot. Bonds5

About 2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid

2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid (PubChem CID 118622971) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid.

Molecular Properties

Compound Name2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid
PubChem CID118622971
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid
SMILESC#C[C@@H]1[C@H](c2ccc(Cl)cc2)OCC(=O)N1C(CCC)C(=O)O
InChIInChI=1S/C17H18ClNO4/c1-3-5-14(17(21)22)19-13(4-2)16(23-10-15(19)20)11-6-8-12(18)9-7-11/h2,6-9,13-14,16H,3,5,10H2,1H3,(H,21,22)/t13-,14?,16+/m1/s1
InChIKeyVLNKPYBENHUFTO-XIFZVWCKSA-N
XLogP2.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid?
The IUPAC name of 2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid (CID 118622971) is 2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid.
What is the SMILES notation for 2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid?
The canonical SMILES for 2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid is C#C[C@@H]1[C@H](c2ccc(Cl)cc2)OCC(=O)N1C(CCC)C(=O)O.
What is the InChIKey of 2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid?
The InChIKey is VLNKPYBENHUFTO-XIFZVWCKSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-3-5-14(17(21)22)19-13(4-2)16(23-10-15(19)20)11-6-8-12(18)9-7-11/h2,6-9,13-14,16H,3,5,10H2,1H3,(H,21,22)/t13-,14?,16+/m1/s1.
What are the key properties of 2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid?
2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid is sourced from PubChem (CID 118622971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).