tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

C21H32N2O4S — CID 146372997

IUPACtert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCc1ccc(C2CCN(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)CC2)c(C)c1
InChIInChI=1S/C21H32N2O4S/c1-15-6-7-19(16(2)12-15)17-8-10-23(11-9-17)28(25,26)18-13-22(14-18)20(24)27-21(3,4)5/h6-7,12,17-18H,8-11,13-14H2,1-5H3
InChIKeyNNRJUPVJUNOUQT-UHFFFAOYSA-N
MW408.56 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (PubChem CID 146372997) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
PubChem CID146372997
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Nametert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCc1ccc(C2CCN(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)CC2)c(C)c1
InChIInChI=1S/C21H32N2O4S/c1-15-6-7-19(16(2)12-15)17-8-10-23(11-9-17)28(25,26)18-13-22(14-18)20(24)27-21(3,4)5/h6-7,12,17-18H,8-11,13-14H2,1-5H3
InChIKeyNNRJUPVJUNOUQT-UHFFFAOYSA-N
XLogP3.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-thieno[3,2-b]pyridin-3-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate
CID 146373030
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146373107
tert-butyl 3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 146372972
tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
CID 146372753
tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372880
tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride
CID 161199294
tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (CID 146372997) is tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is Cc1ccc(C2CCN(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)CC2)c(C)c1.
What is the InChIKey of tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is NNRJUPVJUNOUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-15-6-7-19(16(2)12-15)17-8-10-23(11-9-17)28(25,26)18-13-22(14-18)20(24)27-21(3,4)5/h6-7,12,17-18H,8-11,13-14H2,1-5H3.
What are the key properties of tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 408.56 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 146372997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).