2-cyano-2-methoxy-3-phenylpropanoic acid

C11H11NO3 — CID 149477841

IUPAC2-cyano-2-methoxy-3-phenylpropanoic acid
SMILESCOC(C#N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO3/c1-15-11(8-12,10(13)14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)
InChIKeyZCQQARNMEPOCTN-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.22
Rot. Bonds4

About 2-cyano-2-methoxy-3-phenylpropanoic acid

2-cyano-2-methoxy-3-phenylpropanoic acid (PubChem CID 149477841) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-cyano-2-methoxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-cyano-2-methoxy-3-phenylpropanoic acid
PubChem CID149477841
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-cyano-2-methoxy-3-phenylpropanoic acid
SMILESCOC(C#N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO3/c1-15-11(8-12,10(13)14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)
InChIKeyZCQQARNMEPOCTN-UHFFFAOYSA-N
XLogP1.22
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
2-benzyl-2-hydroxypropanedinitrile
CID 15525239
2-benzyl-2-hydroxybutanoic acid
CID 22013212
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
2-(4-cyanophenyl)-2-methoxy-3-phenylpropanamide
CID 172727597
2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 82127435
(2R)-2-benzyl-2-hydroxybutanenitrile
CID 124564557
benzoic acid;1,1-dimethoxy-2-phenylethanamine
CID 70260475
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
(2-methoxy-2-methylpropyl)benzene
CID 3842751

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methoxy-3-phenylpropanoic acid?
The IUPAC name of 2-cyano-2-methoxy-3-phenylpropanoic acid (CID 149477841) is 2-cyano-2-methoxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-cyano-2-methoxy-3-phenylpropanoic acid?
The canonical SMILES for 2-cyano-2-methoxy-3-phenylpropanoic acid is COC(C#N)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-cyano-2-methoxy-3-phenylpropanoic acid?
The InChIKey is ZCQQARNMEPOCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-11(8-12,10(13)14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14).
What are the key properties of 2-cyano-2-methoxy-3-phenylpropanoic acid?
2-cyano-2-methoxy-3-phenylpropanoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methoxy-3-phenylpropanoic acid is sourced from PubChem (CID 149477841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).