benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate

C15H20FNO4 — CID 167335023

IUPACbenzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate
SMILESCO[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)C[C@H]1OC
InChIInChI=1S/C15H20FNO4/c1-19-13-9-17(8-12(16)14(13)20-2)15(18)21-10-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyIJFSNDVRZVOHLI-MJBXVCDLSA-N
MW297.33 g/mol
LogP2.01
Rot. Bonds4

About benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate

benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate (PubChem CID 167335023) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate
PubChem CID167335023
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Namebenzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate
SMILESCO[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)C[C@H]1OC
InChIInChI=1S/C15H20FNO4/c1-19-13-9-17(8-12(16)14(13)20-2)15(18)21-10-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyIJFSNDVRZVOHLI-MJBXVCDLSA-N
XLogP2.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate 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 benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate (CID 167335023) is benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate is CO[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)C[C@H]1OC.
What is the InChIKey of benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate?
The InChIKey is IJFSNDVRZVOHLI-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-19-13-9-17(8-12(16)14(13)20-2)15(18)21-10-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate?
benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R,5R)-3-fluoro-4,5-dimethoxypiperidine-1-carboxylate is sourced from PubChem (CID 167335023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).