methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate

C18H22N2O5S — CID 133109552

IUPACmethyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-25-18(22)17-12-15(21)9-11-19(17)13-14-6-5-10-20(14)26(23,24)16-7-3-2-4-8-16/h2-8,10,15,17,21H,9,11-13H2,1H3/t15-,17+/m1/s1
InChIKeyGTVOWOMQCSEQIE-WBVHZDCISA-N
MW378.45 g/mol
LogP1.22
Rot. Bonds5

About methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate

methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate (PubChem CID 133109552) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate
PubChem CID133109552
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namemethyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-25-18(22)17-12-15(21)9-11-19(17)13-14-6-5-10-20(14)26(23,24)16-7-3-2-4-8-16/h2-8,10,15,17,21H,9,11-13H2,1H3/t15-,17+/m1/s1
InChIKeyGTVOWOMQCSEQIE-WBVHZDCISA-N
XLogP1.22
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate
CID 174572774
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
CID 133118121
methyl (2R,4S)-4-hydroxy-1-[(4-methoxynaphthalen-1-yl)methyl]piperidine-2-carboxylate
CID 50966992
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate
CID 133120167
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589
1-(benzenesulfonyl)pyrrole-2-carboxylic acid
CID 83653929

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate (CID 133109552) is methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CCN1Cc1cccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate?
The InChIKey is GTVOWOMQCSEQIE-WBVHZDCISA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-25-18(22)17-12-15(21)9-11-19(17)13-14-6-5-10-20(14)26(23,24)16-7-3-2-4-8-16/h2-8,10,15,17,21H,9,11-13H2,1H3/t15-,17+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate?
methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 133109552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).