tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate

C16H22Cl2N2O2 — CID 122503159

IUPACtert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2cc(Cl)nc(Cl)c2)CC1
InChIInChI=1S/C16H22Cl2N2O2/c1-15(2,3)22-14(21)20-7-5-16(4,6-8-20)11-9-12(17)19-13(18)10-11/h9-10H,5-8H2,1-4H3
InChIKeyKVPDXINUBUMRBX-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.68
Rot. Bonds1

About tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate

tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate (PubChem CID 122503159) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
PubChem CID122503159
Molecular FormulaC16H22Cl2N2O2
Molecular Weight345.27 g/mol
Exact Mass344.11
IUPAC Nametert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2cc(Cl)nc(Cl)c2)CC1
InChIInChI=1S/C16H22Cl2N2O2/c1-15(2,3)22-14(21)20-7-5-16(4,6-8-20)11-9-12(17)19-13(18)10-11/h9-10H,5-8H2,1-4H3
InChIKeyKVPDXINUBUMRBX-UHFFFAOYSA-N
XLogP4.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate
CID 178042373
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
1-O-tert-butyl 4-O-ethyl 4-(2-chloro-4-pyridinyl)piperidine-1,4-dicarboxylate
CID 90024521
tert-butyl 4-carbamoyl-4-(6-chloropyrazin-2-yl)piperidine-1-carboxylate
CID 167995710
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 4-[(6-chloro-2-ethyl-3-pyridinyl)methyl]-4-methylpiperidine-1-carboxylate
CID 143781185
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate (CID 122503159) is tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(c2cc(Cl)nc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate?
The InChIKey is KVPDXINUBUMRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2/c1-15(2,3)22-14(21)20-7-5-16(4,6-8-20)11-9-12(17)19-13(18)10-11/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate?
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate has a molecular weight of 345.27 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 122503159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).