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

C23H34ClFN2O4 — CID 164812675

IUPACditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
SMILESCc1cc(Cl)nc(C[C@@]2(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1F
InChIInChI=1S/C23H34ClFN2O4/c1-14-11-17(24)26-16(18(14)25)13-23(19(28)30-21(3,4)5)9-10-27(15(2)12-23)20(29)31-22(6,7)8/h11,15H,9-10,12-13H2,1-8H3/t15-,23-/m1/s1
InChIKeyNFQOJSAZBIEWHD-IQMFZBJNSA-N
MW456.99 g/mol
LogP5.47
Rot. Bonds3

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

ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate (PubChem CID 164812675) has the molecular formula C23H34ClFN2O4 and a molecular weight of 456.99 g/mol. Its IUPAC name is ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
PubChem CID164812675
Molecular FormulaC23H34ClFN2O4
Molecular Weight456.99 g/mol
Exact Mass456.22
IUPAC Nameditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
SMILESCc1cc(Cl)nc(C[C@@]2(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1F
InChIInChI=1S/C23H34ClFN2O4/c1-14-11-17(24)26-16(18(14)25)13-23(19(28)30-21(3,4)5)9-10-27(15(2)12-23)20(29)31-22(6,7)8/h11,15H,9-10,12-13H2,1-8H3/t15-,23-/m1/s1
InChIKeyNFQOJSAZBIEWHD-IQMFZBJNSA-N
XLogP5.47
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.99
LogP ≤ 55.47
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-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate with MolForge

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Related Compounds

ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
CID 164812696
tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 166678132
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
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,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate
CID 163303926
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 (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 4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3,5-difluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
CID 175405631
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
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate (CID 164812675) is ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate is Cc1cc(Cl)nc(C[C@@]2(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1F.
What is the InChIKey of ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The InChIKey is NFQOJSAZBIEWHD-IQMFZBJNSA-N. The full InChI is InChI=1S/C23H34ClFN2O4/c1-14-11-17(24)26-16(18(14)25)13-23(19(28)30-21(3,4)5)9-10-27(15(2)12-23)20(29)31-22(6,7)8/h11,15H,9-10,12-13H2,1-8H3/t15-,23-/m1/s1.
What are the key properties of ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate has a molecular weight of 456.99 g/mol, XLogP of 5.47, 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-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 164812675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).