1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide

C13H18FN3O — CID 114081797

IUPAC1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(N)=O)CCN(Cc2cccc(N)c2F)C1
InChIInChI=1S/C13H18FN3O/c1-13(12(16)18)5-6-17(8-13)7-9-3-2-4-10(15)11(9)14/h2-4H,5-8,15H2,1H3,(H2,16,18)
InChIKeyNNNQJRCCGFTXMD-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.11
Rot. Bonds3

About 1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide

1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide (PubChem CID 114081797) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide
PubChem CID114081797
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(N)=O)CCN(Cc2cccc(N)c2F)C1
InChIInChI=1S/C13H18FN3O/c1-13(12(16)18)5-6-17(8-13)7-9-3-2-4-10(15)11(9)14/h2-4H,5-8,15H2,1H3,(H2,16,18)
InChIKeyNNNQJRCCGFTXMD-UHFFFAOYSA-N
XLogP1.11
TPSA72.35 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 ≤ 51.11
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-[[2-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxamide
CID 114081807
3-[(4,4-diethylpiperidin-1-yl)methyl]-2-fluoroaniline
CID 107347423
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
1-[(2,3-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124386
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114489088
1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964595
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline
CID 107347257
2-amino-6-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzoic acid
CID 104824812
1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147916
1-[2-(3-aminopyrazol-1-yl)ethyl]-3-methylpyrrolidine-3-carboxamide
CID 114081781
2-[4-[(3-amino-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107347588
3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324318

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide (CID 114081797) is 1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide is CC1(C(N)=O)CCN(Cc2cccc(N)c2F)C1.
What is the InChIKey of 1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide?
The InChIKey is NNNQJRCCGFTXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-13(12(16)18)5-6-17(8-13)7-9-3-2-4-10(15)11(9)14/h2-4H,5-8,15H2,1H3,(H2,16,18).
What are the key properties of 1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide?
1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide has a molecular weight of 251.30 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 114081797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).