4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid

C16H21FN2O4 — CID 146619684

IUPAC4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid
SMILESCOc1cc(N)c(F)cc1C(=O)CCC1CCN(C(=O)O)CC1
InChIInChI=1S/C16H21FN2O4/c1-23-15-9-13(18)12(17)8-11(15)14(20)3-2-10-4-6-19(7-5-10)16(21)22/h8-10H,2-7,18H2,1H3,(H,21,22)
InChIKeyMZSAWEZKNOGDBS-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.77
Rot. Bonds5

About 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid

4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid (PubChem CID 146619684) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid
PubChem CID146619684
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid
SMILESCOc1cc(N)c(F)cc1C(=O)CCC1CCN(C(=O)O)CC1
InChIInChI=1S/C16H21FN2O4/c1-23-15-9-13(18)12(17)8-11(15)14(20)3-2-10-4-6-19(7-5-10)16(21)22/h8-10H,2-7,18H2,1H3,(H,21,22)
InChIKeyMZSAWEZKNOGDBS-UHFFFAOYSA-N
XLogP2.77
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.77
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 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid (CID 146619684) is 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid is COc1cc(N)c(F)cc1C(=O)CCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid?
The InChIKey is MZSAWEZKNOGDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-23-15-9-13(18)12(17)8-11(15)14(20)3-2-10-4-6-19(7-5-10)16(21)22/h8-10H,2-7,18H2,1H3,(H,21,22).
What are the key properties of 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid?
4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid has a molecular weight of 324.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 146619684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).