tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate

C23H31N3O4S — CID 25101393

IUPACtert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C23H31N3O4S/c1-23(2,3)30-22(27)26-13-11-19(12-14-26)24-15-17-5-10-21(25-16-17)18-6-8-20(9-7-18)31(4,28)29/h5-10,16,19,24H,11-15H2,1-4H3
InChIKeyTWBXZUOXMXZPOM-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.64
Rot. Bonds5

About tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate (PubChem CID 25101393) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
PubChem CID25101393
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Nametert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C23H31N3O4S/c1-23(2,3)30-22(27)26-13-11-19(12-14-26)24-15-17-5-10-21(25-16-17)18-6-8-20(9-7-18)31(4,28)29/h5-10,16,19,24H,11-15H2,1-4H3
InChIKeyTWBXZUOXMXZPOM-UHFFFAOYSA-N
XLogP3.64
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate (CID 25101393) is tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate?
The InChIKey is TWBXZUOXMXZPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-23(2,3)30-22(27)26-13-11-19(12-14-26)24-15-17-5-10-21(25-16-17)18-6-8-20(9-7-18)31(4,28)29/h5-10,16,19,24H,11-15H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate has a molecular weight of 445.59 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 25101393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).