tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate

C16H23ClN2O4S — CID 71630952

IUPACtert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(S(=O)(=O)Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C16H23ClN2O4S/c1-16(2,3)23-15(20)19-8-4-5-13(10-19)24(21,22)11-12-6-7-14(17)18-9-12/h6-7,9,13H,4-5,8,10-11H2,1-3H3
InChIKeyGUOWAQXEOHFJNX-UHFFFAOYSA-N
MW374.89 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate

tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate (PubChem CID 71630952) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate
PubChem CID71630952
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Nametert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(S(=O)(=O)Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C16H23ClN2O4S/c1-16(2,3)23-15(20)19-8-4-5-13(10-19)24(21,22)11-12-6-7-14(17)18-9-12/h6-7,9,13H,4-5,8,10-11H2,1-3H3
InChIKeyGUOWAQXEOHFJNX-UHFFFAOYSA-N
XLogP3.05
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
tert-butyl (3R)-3-[3-[(6-chloro-3-pyridinyl)methoxy]propyl]piperidine-1-carboxylate
CID 97172086
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate
CID 71629616
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176108
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate
CID 97171838
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate (CID 71630952) is tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(S(=O)(=O)Cc2ccc(Cl)nc2)C1.
What is the InChIKey of tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate?
The InChIKey is GUOWAQXEOHFJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-16(2,3)23-15(20)19-8-4-5-13(10-19)24(21,22)11-12-6-7-14(17)18-9-12/h6-7,9,13H,4-5,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate?
tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate has a molecular weight of 374.89 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).