3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid

C12H13FN2O2 — CID 82328504

IUPAC3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESN#CCN(CCC(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C12H13FN2O2/c13-11-3-1-10(2-4-11)9-15(8-6-14)7-5-12(16)17/h1-4H,5,7-9H2,(H,16,17)
InChIKeyRZTHFYPTFGNVRL-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.63
Rot. Bonds6

About 3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid

3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 82328504) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
PubChem CID82328504
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESN#CCN(CCC(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C12H13FN2O2/c13-11-3-1-10(2-4-11)9-15(8-6-14)7-5-12(16)17/h1-4H,5,7-9H2,(H,16,17)
InChIKeyRZTHFYPTFGNVRL-UHFFFAOYSA-N
XLogP1.63
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82326758
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82327660
2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile
CID 62051345
4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 82330697
3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328509
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531
3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
azane;3-(dibenzylamino)propanoic acid
CID 162310692
3-[benzyl(cyanomethyl)amino]-N-(2-phenoxyphenyl)propanamide
CID 56525379
3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911834

Frequently Asked Questions

What is the IUPAC name of 3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid (CID 82328504) is 3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid is N#CCN(CCC(=O)O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is RZTHFYPTFGNVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c13-11-3-1-10(2-4-11)9-15(8-6-14)7-5-12(16)17/h1-4H,5,7-9H2,(H,16,17).
What are the key properties of 3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 236.25 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82328504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).