tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate

C20H32N2O5S — CID 66983158

IUPACtert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
SMILESCc1nc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C20H32N2O5S/c1-15-17(28(5,24)25)8-9-18(21-15)26-14-6-7-16-10-12-22(13-11-16)19(23)27-20(2,3)4/h8-9,16H,6-7,10-14H2,1-5H3
InChIKeyHVAQMCLVDHWZKV-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.60
Rot. Bonds6

About tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate (PubChem CID 66983158) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
PubChem CID66983158
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Nametert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
SMILESCc1nc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C20H32N2O5S/c1-15-17(28(5,24)25)8-9-18(21-15)26-14-6-7-16-10-12-22(13-11-16)19(23)27-20(2,3)4/h8-9,16H,6-7,10-14H2,1-5H3
InChIKeyHVAQMCLVDHWZKV-UHFFFAOYSA-N
XLogP3.60
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]pyridine-3-carboxylic acid
CID 19034100
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 59233990
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
tert-butyl 3-(3-pyridin-2-yloxypropyl)piperidine-1-carboxylate
CID 71631003
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate
CID 97176060
tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97172013
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate (CID 66983158) is tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate is Cc1nc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)ccc1S(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
The InChIKey is HVAQMCLVDHWZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-15-17(28(5,24)25)8-9-18(21-15)26-14-6-7-16-10-12-22(13-11-16)19(23)27-20(2,3)4/h8-9,16H,6-7,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate has a molecular weight of 412.55 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 66983158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).