2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid

C16H19FN2O4 — CID 175859507

IUPAC2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid
SMILESCCCCOC(=O)CN(CC(=O)O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H19FN2O4/c1-2-3-6-23-16(22)11-19(10-15(20)21)9-13-5-4-12(8-18)7-14(13)17/h4-5,7H,2-3,6,9-11H2,1H3,(H,20,21)
InChIKeyMHHGHJGESFCWGV-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.93
Rot. Bonds9

About 2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid

2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid (PubChem CID 175859507) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid
PubChem CID175859507
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid
SMILESCCCCOC(=O)CN(CC(=O)O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H19FN2O4/c1-2-3-6-23-16(22)11-19(10-15(20)21)9-13-5-4-12(8-18)7-14(13)17/h4-5,7H,2-3,6,9-11H2,1H3,(H,20,21)
InChIKeyMHHGHJGESFCWGV-UHFFFAOYSA-N
XLogP1.93
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79277564
ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977896
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
2-[(4-cyano-2-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 60833177
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide
CID 36797986
ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
CID 114857982
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methoxypropanamide
CID 81083579
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
CID 78927351

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid (CID 175859507) is 2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid is CCCCOC(=O)CN(CC(=O)O)Cc1ccc(C#N)cc1F.
What is the InChIKey of 2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid?
The InChIKey is MHHGHJGESFCWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-2-3-6-23-16(22)11-19(10-15(20)21)9-13-5-4-12(8-18)7-14(13)17/h4-5,7H,2-3,6,9-11H2,1H3,(H,20,21).
What are the key properties of 2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid?
2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid has a molecular weight of 322.34 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 175859507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).