3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid

C14H18FNO4 — CID 67292937

IUPAC3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid
SMILESCOC(CF)(OC)C(=CC(=O)O)NCc1ccccc1
InChIInChI=1S/C14H18FNO4/c1-19-14(10-15,20-2)12(8-13(17)18)16-9-11-6-4-3-5-7-11/h3-8,16H,9-10H2,1-2H3,(H,17,18)
InChIKeyJWBBQKITBZGQNC-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.70
Rot. Bonds8

About 3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid

3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid (PubChem CID 67292937) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid.

Molecular Properties

Compound Name3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid
PubChem CID67292937
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid
SMILESCOC(CF)(OC)C(=CC(=O)O)NCc1ccccc1
InChIInChI=1S/C14H18FNO4/c1-19-14(10-15,20-2)12(8-13(17)18)16-9-11-6-4-3-5-7-11/h3-8,16H,9-10H2,1-2H3,(H,17,18)
InChIKeyJWBBQKITBZGQNC-UHFFFAOYSA-N
XLogP1.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-benzyl-2,2-dimethoxypropanamide
CID 89307343
N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide
CID 3706822
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
CID 15185516
(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
(Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid
CID 139831726
N-benzyl-2-bromo-2,2-difluoroacetamide
CID 86212006
N-benzyl-2-(methoxyamino)acetamide
CID 60702706
N-benzyl-4,4-dimethylpentanamide
CID 59836653
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
N-(benzylcarbamoyl)-2,2,2-trifluoroacetamide
CID 71671968
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid?
The IUPAC name of 3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid (CID 67292937) is 3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid.
What is the SMILES notation for 3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid?
The canonical SMILES for 3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid is COC(CF)(OC)C(=CC(=O)O)NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid?
The InChIKey is JWBBQKITBZGQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-19-14(10-15,20-2)12(8-13(17)18)16-9-11-6-4-3-5-7-11/h3-8,16H,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid?
3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-5-fluoro-4,4-dimethoxypent-2-enoic acid is sourced from PubChem (CID 67292937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).