dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate

C17H19NO6 — CID 134949606

IUPACdimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate
SMILESCOC(=O)C[C@@H](CC(=O)C(C#N)C(=O)OC)OCc1ccccc1
InChIInChI=1S/C17H19NO6/c1-22-16(20)9-13(24-11-12-6-4-3-5-7-12)8-15(19)14(10-18)17(21)23-2/h3-7,13-14H,8-9,11H2,1-2H3/t13-,14?/m1/s1
InChIKeyPAVVIPCWDJVBQH-KWCCSABGSA-N
MW333.34 g/mol
LogP1.41
Rot. Bonds9

About dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate

dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate (PubChem CID 134949606) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate.

Molecular Properties

Compound Namedimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate
PubChem CID134949606
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namedimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate
SMILESCOC(=O)C[C@@H](CC(=O)C(C#N)C(=O)OC)OCc1ccccc1
InChIInChI=1S/C17H19NO6/c1-22-16(20)9-13(24-11-12-6-4-3-5-7-12)8-15(19)14(10-18)17(21)23-2/h3-7,13-14H,8-9,11H2,1-2H3/t13-,14?/m1/s1
InChIKeyPAVVIPCWDJVBQH-KWCCSABGSA-N
XLogP1.41
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate?
The IUPAC name of dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate (CID 134949606) is dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate.
What is the SMILES notation for dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate?
The canonical SMILES for dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate is COC(=O)C[C@@H](CC(=O)C(C#N)C(=O)OC)OCc1ccccc1.
What is the InChIKey of dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate?
The InChIKey is PAVVIPCWDJVBQH-KWCCSABGSA-N. The full InChI is InChI=1S/C17H19NO6/c1-22-16(20)9-13(24-11-12-6-4-3-5-7-12)8-15(19)14(10-18)17(21)23-2/h3-7,13-14H,8-9,11H2,1-2H3/t13-,14?/m1/s1.
What are the key properties of dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate?
dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate has a molecular weight of 333.34 g/mol, XLogP of 1.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R)-2-cyano-3-oxo-5-phenylmethoxyheptanedioate is sourced from PubChem (CID 134949606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).