tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate

C21H28N2O5S — CID 59421053

IUPACtert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](CO)C1
InChIInChI=1S/C21H28N2O5S/c1-21(2,3)28-20(25)23-11-10-19(17(13-23)14-24)22-29(26,27)18-9-8-15-6-4-5-7-16(15)12-18/h4-9,12,17,19,22,24H,10-11,13-14H2,1-3H3/t17-,19-/m1/s1
InChIKeyMSWSSZHIHPTDIE-IEBWSBKVSA-N
MW420.53 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate (PubChem CID 59421053) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate
PubChem CID59421053
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Nametert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](CO)C1
InChIInChI=1S/C21H28N2O5S/c1-21(2,3)28-20(25)23-11-10-19(17(13-23)14-24)22-29(26,27)18-9-8-15-6-4-5-7-16(15)12-18/h4-9,12,17,19,22,24H,10-11,13-14H2,1-3H3/t17-,19-/m1/s1
InChIKeyMSWSSZHIHPTDIE-IEBWSBKVSA-N
XLogP2.74
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 97171763
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate
CID 69269361
N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide
CID 160860590
1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate
CID 68817316
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 166967917
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374
tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
CID 18330142
tert-butyl 3-(naphthalene-2-carbonyl)piperidine-1-carboxylate
CID 174881226

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate (CID 59421053) is tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](CO)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate?
The InChIKey is MSWSSZHIHPTDIE-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-21(2,3)28-20(25)23-11-10-19(17(13-23)14-24)22-29(26,27)18-9-8-15-6-4-5-7-16(15)12-18/h4-9,12,17,19,22,24H,10-11,13-14H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 59421053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).