3-cyano-4-phenylmethoxybutanoic acid

C12H13NO3 — CID 90860615

IUPAC3-cyano-4-phenylmethoxybutanoic acid
SMILESN#CC(COCc1ccccc1)CC(=O)O
InChIInChI=1S/C12H13NO3/c13-7-11(6-12(14)15)9-16-8-10-4-2-1-3-5-10/h1-5,11H,6,8-9H2,(H,14,15)
InChIKeyBJWDAOAHVTXZOX-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.82
Rot. Bonds6

About 3-cyano-4-phenylmethoxybutanoic acid

3-cyano-4-phenylmethoxybutanoic acid (PubChem CID 90860615) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-cyano-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name3-cyano-4-phenylmethoxybutanoic acid
PubChem CID90860615
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-cyano-4-phenylmethoxybutanoic acid
SMILESN#CC(COCc1ccccc1)CC(=O)O
InChIInChI=1S/C12H13NO3/c13-7-11(6-12(14)15)9-16-8-10-4-2-1-3-5-10/h1-5,11H,6,8-9H2,(H,14,15)
InChIKeyBJWDAOAHVTXZOX-UHFFFAOYSA-N
XLogP1.82
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-ethynyl-6-phenylmethoxyhexanoic acid
CID 121333519
3-(phenylmethoxymethyl)hexanoic acid
CID 174921830
methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate
CID 122365191
2-phenylmethoxyethane-1,1-diol
CID 59866645
benzyl 3-amino-3-cyanopropanoate
CID 77260012
[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
CID 15965802
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid
CID 15922425
(1-carboxy-2-phenylmethoxyethyl)azanide;platinum(2+)
CID 20617400
2-(hydroxymethyl)-3-phenylmethoxypropanoic acid
CID 151037448
3-formamido-3-phenylmethoxypropanoic acid
CID 87105674
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-phenylmethoxybutanoic acid?
The IUPAC name of 3-cyano-4-phenylmethoxybutanoic acid (CID 90860615) is 3-cyano-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 3-cyano-4-phenylmethoxybutanoic acid?
The canonical SMILES for 3-cyano-4-phenylmethoxybutanoic acid is N#CC(COCc1ccccc1)CC(=O)O.
What is the InChIKey of 3-cyano-4-phenylmethoxybutanoic acid?
The InChIKey is BJWDAOAHVTXZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c13-7-11(6-12(14)15)9-16-8-10-4-2-1-3-5-10/h1-5,11H,6,8-9H2,(H,14,15).
What are the key properties of 3-cyano-4-phenylmethoxybutanoic acid?
3-cyano-4-phenylmethoxybutanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 90860615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).