benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate

C25H29F2NO4 — CID 16755397

IUPACbenzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)C[C@@H](c1cc(F)cc(F)c1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H29F2NO4/c1-17(2)32-24(29)15-23(20-12-21(26)14-22(27)13-20)19-8-10-28(11-9-19)25(30)31-16-18-6-4-3-5-7-18/h3-7,12-14,17,19,23H,8-11,15-16H2,1-2H3/t23-/m1/s1
InChIKeyRNDQMKJBMWNDKW-HSZRJFAPSA-N
MW445.51 g/mol
LogP5.44
Rot. Bonds7

About benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate

benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate (PubChem CID 16755397) has the molecular formula C25H29F2NO4 and a molecular weight of 445.51 g/mol. Its IUPAC name is benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate
PubChem CID16755397
Molecular FormulaC25H29F2NO4
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Namebenzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)C[C@@H](c1cc(F)cc(F)c1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H29F2NO4/c1-17(2)32-24(29)15-23(20-12-21(26)14-22(27)13-20)19-8-10-28(11-9-19)25(30)31-16-18-6-4-3-5-7-18/h3-7,12-14,17,19,23H,8-11,15-16H2,1-2H3/t23-/m1/s1
InChIKeyRNDQMKJBMWNDKW-HSZRJFAPSA-N
XLogP5.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-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 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate (CID 16755397) is benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate is CC(C)OC(=O)C[C@@H](c1cc(F)cc(F)c1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate?
The InChIKey is RNDQMKJBMWNDKW-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29F2NO4/c1-17(2)32-24(29)15-23(20-12-21(26)14-22(27)13-20)19-8-10-28(11-9-19)25(30)31-16-18-6-4-3-5-7-18/h3-7,12-14,17,19,23H,8-11,15-16H2,1-2H3/t23-/m1/s1.
What are the key properties of benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate?
benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1R)-1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 16755397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).