tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate

C19H29NO5S — CID 171480544

IUPACtert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CCS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H29NO5S/c1-18(2,3)25-17(21)20-12-9-19(22,10-13-20)11-14-26(23,24)15-16-7-5-4-6-8-16/h4-8,22H,9-15H2,1-3H3
InChIKeyPDMNFUZUHOJDJW-UHFFFAOYSA-N
MW383.51 g/mol
LogP2.75
Rot. Bonds5

About tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 171480544) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID171480544
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Nametert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CCS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H29NO5S/c1-18(2,3)25-17(21)20-12-9-19(22,10-13-20)11-14-26(23,24)15-16-7-5-4-6-8-16/h4-8,22H,9-15H2,1-3H3
InChIKeyPDMNFUZUHOJDJW-UHFFFAOYSA-N
XLogP2.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
tert-butyl 4-benzyl-4-(methanesulfonamido)piperidine-1-carboxylate
CID 20664724
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-[(N-ethylanilino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 126847179
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate (CID 171480544) is tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(CCS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is PDMNFUZUHOJDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-18(2,3)25-17(21)20-12-9-19(22,10-13-20)11-14-26(23,24)15-16-7-5-4-6-8-16/h4-8,22H,9-15H2,1-3H3.
What are the key properties of tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 383.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 171480544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).