tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate

C18H28N2O4S — CID 70119289

IUPACtert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate
SMILESCC(C)(C)OC(=O)C(C1CCCNC1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H28N2O4S/c1-18(2,3)24-17(21)16(14-9-8-12-19-13-14)20(25(4,22)23)15-10-6-5-7-11-15/h5-7,10-11,14,16,19H,8-9,12-13H2,1-4H3
InChIKeyAZUIQWAUZYFWHM-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate

tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate (PubChem CID 70119289) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate.

Molecular Properties

Compound Nametert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate
PubChem CID70119289
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nametert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate
SMILESCC(C)(C)OC(=O)C(C1CCCNC1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H28N2O4S/c1-18(2,3)24-17(21)16(14-9-8-12-19-13-14)20(25(4,22)23)15-10-6-5-7-11-15/h5-7,10-11,14,16,19H,8-9,12-13H2,1-4H3
InChIKeyAZUIQWAUZYFWHM-UHFFFAOYSA-N
XLogP2.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-piperidin-3-yl-2-(N-propanoylanilino)acetate
CID 70109144
tert-butyl 2-[N-(furan-2-carbonyl)anilino]-2-piperidin-3-ylacetate
CID 70108316
tert-butyl (2R)-2-amino-2-[(3R)-piperidin-3-yl]acetate
CID 86307985
tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate
CID 70109953
tert-butyl N-(azepan-3-yl)-N-phenylcarbamate
CID 141141954
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-3-ylacetate
CID 133063896
tert-butyl N-phenyl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 129353875
N,2-dimethyl-N-phenyl-2-piperidin-3-ylpropanamide
CID 83031422
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
(2R)-N-cyclohexyl-2-(N-methylsulfonylanilino)propanamide
CID 700516
tert-butyl N-ethyl-N-(2-methyl-1-piperidin-3-ylpropyl)carbamate
CID 50987936
tert-butyl N-[azetidin-3-yl(piperidin-3-yl)methyl]carbamate
CID 52911112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate?
The IUPAC name of tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate (CID 70119289) is tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate.
What is the SMILES notation for tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate?
The canonical SMILES for tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate is CC(C)(C)OC(=O)C(C1CCCNC1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate?
The InChIKey is AZUIQWAUZYFWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-18(2,3)24-17(21)16(14-9-8-12-19-13-14)20(25(4,22)23)15-10-6-5-7-11-15/h5-7,10-11,14,16,19H,8-9,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate?
tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate has a molecular weight of 368.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate is sourced from PubChem (CID 70119289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).