tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate

C20H30N2O5S — CID 141491131

IUPACtert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
SMILESCC1(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30N2O5S/c1-19(2,3)27-18(24)22-12-10-20(4,11-13-22)21-17(23)14-15-6-8-16(9-7-15)28(5,25)26/h6-9H,10-14H2,1-5H3,(H,21,23)
InChIKeyGAHBNJSJRZHIAC-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate (PubChem CID 141491131) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
PubChem CID141491131
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Nametert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
SMILESCC1(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30N2O5S/c1-19(2,3)27-18(24)22-12-10-20(4,11-13-22)21-17(23)14-15-6-8-16(9-7-15)28(5,25)26/h6-9H,10-14H2,1-5H3,(H,21,23)
InChIKeyGAHBNJSJRZHIAC-UHFFFAOYSA-N
XLogP2.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69264341
tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745913
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-[(4-ethynylbenzoyl)amino]-4-methylpiperidine-1-carboxylate
CID 150372713
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423
tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate
CID 139271269
tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate
CID 104956392
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
tert-butyl 4-methyl-4-(2-methylpropylamino)piperidine-1-carboxylate
CID 104956396
tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate
CID 59324865
tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate
CID 173112101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate (CID 141491131) is tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate is CC1(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is GAHBNJSJRZHIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-19(2,3)27-18(24)22-12-10-20(4,11-13-22)21-17(23)14-15-6-8-16(9-7-15)28(5,25)26/h6-9H,10-14H2,1-5H3,(H,21,23).
What are the key properties of tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 141491131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).