ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate

C22H31Cl2FN2O4 — CID 164812696

IUPACditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
SMILESC[C@@H]1C[C@](Cc2nc(Cl)cc(Cl)c2F)(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31Cl2FN2O4/c1-13-11-22(18(28)30-20(2,3)4,8-9-27(13)19(29)31-21(5,6)7)12-15-17(25)14(23)10-16(24)26-15/h10,13H,8-9,11-12H2,1-7H3/t13-,22-/m1/s1
InChIKeyZPQXAMCWMPIHAI-MCMMXHMISA-N
MW477.40 g/mol
LogP5.82
Rot. Bonds3

About ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate

ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate (PubChem CID 164812696) has the molecular formula C22H31Cl2FN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
PubChem CID164812696
Molecular FormulaC22H31Cl2FN2O4
Molecular Weight477.40 g/mol
Exact Mass476.16
IUPAC Nameditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
SMILESC[C@@H]1C[C@](Cc2nc(Cl)cc(Cl)c2F)(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31Cl2FN2O4/c1-13-11-22(18(28)30-20(2,3)4,8-9-27(13)19(29)31-21(5,6)7)12-15-17(25)14(23)10-16(24)26-15/h10,13H,8-9,11-12H2,1-7H3/t13-,22-/m1/s1
InChIKeyZPQXAMCWMPIHAI-MCMMXHMISA-N
XLogP5.82
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-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

ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
CID 164812675
tert-butyl (2R)-4-[[6-chloro-4-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
CID 175405647
tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate
CID 163303926
4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
CID 175406031
methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
CID 155777088
tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate
CID 166677856
(2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid
CID 175405555
tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
CID 163303912
methyl (2R,4R)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methyl-1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 165035508
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
(2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
CID 175405601
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate (CID 164812696) is ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate is C[C@@H]1C[C@](Cc2nc(Cl)cc(Cl)c2F)(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The InChIKey is ZPQXAMCWMPIHAI-MCMMXHMISA-N. The full InChI is InChI=1S/C22H31Cl2FN2O4/c1-13-11-22(18(28)30-20(2,3)4,8-9-27(13)19(29)31-21(5,6)7)12-15-17(25)14(23)10-16(24)26-15/h10,13H,8-9,11-12H2,1-7H3/t13-,22-/m1/s1.
What are the key properties of ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate has a molecular weight of 477.40 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 164812696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).