1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide

C13H18FN3O — CID 64770558

IUPAC1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1Cc1ccc(F)cc1N
InChIInChI=1S/C13H18FN3O/c1-16-13(18)12-3-2-6-17(12)8-9-4-5-10(14)7-11(9)15/h4-5,7,12H,2-3,6,8,15H2,1H3,(H,16,18)
InChIKeyCFAZYJPKXRBKJF-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.12
Rot. Bonds3

About 1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide

1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 64770558) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID64770558
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1Cc1ccc(F)cc1N
InChIInChI=1S/C13H18FN3O/c1-16-13(18)12-3-2-6-17(12)8-9-4-5-10(14)7-11(9)15/h4-5,7,12H,2-3,6,8,15H2,1H3,(H,16,18)
InChIKeyCFAZYJPKXRBKJF-UHFFFAOYSA-N
XLogP1.12
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377078
1-[(2-cyano-5-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103760645
1-[(5-amino-2-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 54985657
1-[(3-amino-2-methylphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 54985708
1-[(2-amino-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 43575443
1-[(5-amino-2-chlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 54985656
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
1-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-N-methylpyrrolidine-2-carboxamide
CID 111564989
1-[(2-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 82978861
1-[2-(4-fluorophenyl)-2-oxoethyl]-N-methylpiperidine-2-carboxamide
CID 62035887
1-[(3-fluoro-2-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 112616195
1-(2-amino-4-fluorobenzoyl)-N-methylpiperidine-2-carboxamide
CID 63110168

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide (CID 64770558) is 1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1Cc1ccc(F)cc1N.
What is the InChIKey of 1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is CFAZYJPKXRBKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-16-13(18)12-3-2-6-17(12)8-9-4-5-10(14)7-11(9)15/h4-5,7,12H,2-3,6,8,15H2,1H3,(H,16,18).
What are the key properties of 1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 251.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 64770558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).