methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate

C15H17NO4 — CID 134966427

IUPACmethyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate
SMILESCOC(=O)C[C@@H](CC(=O)CC#N)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-15(18)10-14(9-13(17)7-8-16)20-11-12-5-3-2-4-6-12/h2-6,14H,7,9-11H2,1H3/t14-/m1/s1
InChIKeyYWPUUIKSHYFOIZ-CQSZACIVSA-N
MW275.30 g/mol
LogP2.01
Rot. Bonds8

About methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate

methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate (PubChem CID 134966427) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate.

Molecular Properties

Compound Namemethyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate
PubChem CID134966427
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate
SMILESCOC(=O)C[C@@H](CC(=O)CC#N)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-15(18)10-14(9-13(17)7-8-16)20-11-12-5-3-2-4-6-12/h2-6,14H,7,9-11H2,1H3/t14-/m1/s1
InChIKeyYWPUUIKSHYFOIZ-CQSZACIVSA-N
XLogP2.01
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate?
The IUPAC name of methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate (CID 134966427) is methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate.
What is the SMILES notation for methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate?
The canonical SMILES for methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate is COC(=O)C[C@@H](CC(=O)CC#N)OCc1ccccc1.
What is the InChIKey of methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate?
The InChIKey is YWPUUIKSHYFOIZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-15(18)10-14(9-13(17)7-8-16)20-11-12-5-3-2-4-6-12/h2-6,14H,7,9-11H2,1H3/t14-/m1/s1.
What are the key properties of methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate?
methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate has a molecular weight of 275.30 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6-cyano-5-oxo-3-phenylmethoxyhexanoate is sourced from PubChem (CID 134966427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).