1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate

C19H25F2NO4 — CID 139524373

IUPAC1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Cc2cc(F)ccc2F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25F2NO4/c1-18(2,3)26-17(24)22-9-7-19(8-10-22,16(23)25-4)12-13-11-14(20)5-6-15(13)21/h5-6,11H,7-10,12H2,1-4H3
InChIKeyFRZHIOOZTJAXKA-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.70
Rot. Bonds3

About 1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate (PubChem CID 139524373) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
PubChem CID139524373
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Cc2cc(F)ccc2F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25F2NO4/c1-18(2,3)26-17(24)22-9-7-19(8-10-22,16(23)25-4)12-13-11-14(20)5-6-15(13)21/h5-6,11H,7-10,12H2,1-4H3
InChIKeyFRZHIOOZTJAXKA-UHFFFAOYSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
methyl 1-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116929823
tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 58136309
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 139511949
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 4-[(2-fluorophenyl)methyl]-4-methoxypiperidine-1-carboxylate
CID 18794739
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
4-[(3,5-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074210
methyl (3S)-1-[2-(2,5-difluorophenyl)ethylcarbamoyl]-3-fluoropyrrolidine-3-carboxylate
CID 97062471
tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
CID 53322450

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate (CID 139524373) is 1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate is COC(=O)C1(Cc2cc(F)ccc2F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate?
The InChIKey is FRZHIOOZTJAXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO4/c1-18(2,3)26-17(24)22-9-7-19(8-10-22,16(23)25-4)12-13-11-14(20)5-6-15(13)21/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate has a molecular weight of 369.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 139524373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).