methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate

C14H19FN2O3 — CID 86648859

IUPACmethyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(N2CC[C@H](N)[C@H](OC)C2)c1F
InChIInChI=1S/C14H19FN2O3/c1-19-12-8-17(7-6-10(12)16)11-5-3-4-9(13(11)15)14(18)20-2/h3-5,10,12H,6-8,16H2,1-2H3/t10-,12+/m0/s1
InChIKeyDEGUNUCKSUGYLU-CMPLNLGQSA-N
MW282.31 g/mol
LogP1.16
Rot. Bonds3

About methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate

methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate (PubChem CID 86648859) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate
PubChem CID86648859
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Namemethyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(N2CC[C@H](N)[C@H](OC)C2)c1F
InChIInChI=1S/C14H19FN2O3/c1-19-12-8-17(7-6-10(12)16)11-5-3-4-9(13(11)15)14(18)20-2/h3-5,10,12H,6-8,16H2,1-2H3/t10-,12+/m0/s1
InChIKeyDEGUNUCKSUGYLU-CMPLNLGQSA-N
XLogP1.16
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate (CID 86648859) is methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate is COC(=O)c1cccc(N2CC[C@H](N)[C@H](OC)C2)c1F.
What is the InChIKey of methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate?
The InChIKey is DEGUNUCKSUGYLU-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-19-12-8-17(7-6-10(12)16)11-5-3-4-9(13(11)15)14(18)20-2/h3-5,10,12H,6-8,16H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate?
methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate has a molecular weight of 282.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 86648859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).