[(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate

C18H17NO3 — CID 102182407

IUPAC[(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)O[C@@H](C#N)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-13-8-10-14(11-9-13)16(12-19)22-18(20)17(21-2)15-6-4-3-5-7-15/h3-11,16-17H,1-2H3/t16-,17+/m0/s1
InChIKeyOPVZNKRMSXGKJY-DLBZAZTESA-N
MW295.34 g/mol
LogP3.49
Rot. Bonds5

About [(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate

[(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate (PubChem CID 102182407) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate
PubChem CID102182407
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)O[C@@H](C#N)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-13-8-10-14(11-9-13)16(12-19)22-18(20)17(21-2)15-6-4-3-5-7-15/h3-11,16-17H,1-2H3/t16-,17+/m0/s1
InChIKeyOPVZNKRMSXGKJY-DLBZAZTESA-N
XLogP3.49
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
2-methoxy-2-(4-phenylphenyl)acetonitrile
CID 66070699
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-methoxy-2-phenylacetate
CID 97191713
CID 59883683
CID 59883683
(2R)-2-methoxy-2-(4-phenylphenyl)acetic acid
CID 124603467
1-[4-(difluoromethoxy)phenyl]ethyl 2-methoxy-2-phenylacetate
CID 60589371
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2,2-diphenylacetate
CID 2926355
[cyano-(3-methylphenyl)methyl] acetate
CID 12617367
[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate
CID 10066387
[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
CID 175039383
(2R)-2-methoxy-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 6543594

Frequently Asked Questions

What is the IUPAC name of [(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate?
The IUPAC name of [(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate (CID 102182407) is [(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate is CO[C@@H](C(=O)O[C@@H](C#N)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate?
The InChIKey is OPVZNKRMSXGKJY-DLBZAZTESA-N. The full InChI is InChI=1S/C18H17NO3/c1-13-8-10-14(11-9-13)16(12-19)22-18(20)17(21-2)15-6-4-3-5-7-15/h3-11,16-17H,1-2H3/t16-,17+/m0/s1.
What are the key properties of [(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate?
[(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate has a molecular weight of 295.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 102182407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).