1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide

C12H16FN3O2 — CID 55215875

IUPAC1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(N2CCCC2C(N)=O)c(N)cc1F
InChIInChI=1S/C12H16FN3O2/c1-18-11-6-10(8(14)5-7(11)13)16-4-2-3-9(16)12(15)17/h5-6,9H,2-4,14H2,1H3,(H2,15,17)
InChIKeyMIVFZHXBONATAC-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.87
Rot. Bonds3

About 1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide

1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 55215875) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID55215875
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(N2CCCC2C(N)=O)c(N)cc1F
InChIInChI=1S/C12H16FN3O2/c1-18-11-6-10(8(14)5-7(11)13)16-4-2-3-9(16)12(15)17/h5-6,9H,2-4,14H2,1H3,(H2,15,17)
InChIKeyMIVFZHXBONATAC-UHFFFAOYSA-N
XLogP0.87
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide (CID 55215875) is 1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide is COc1cc(N2CCCC2C(N)=O)c(N)cc1F.
What is the InChIKey of 1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is MIVFZHXBONATAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-18-11-6-10(8(14)5-7(11)13)16-4-2-3-9(16)12(15)17/h5-6,9H,2-4,14H2,1H3,(H2,15,17).
What are the key properties of 1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide?
1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 253.28 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55215875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).