ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride

C18H24ClNO5S — CID 86743064

IUPACethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CN(CC2=Cc3ccccc32)CC[C@H]1OS(C)(=O)=O.Cl
InChIInChI=1S/C18H23NO5S.ClH/c1-3-23-18(20)16-12-19(9-8-17(16)24-25(2,21)22)11-14-10-13-6-4-5-7-15(13)14;/h4-7,10,16-17H,3,8-9,11-12H2,1-2H3;1H/t16-,17-;/m1./s1
InChIKeyFYEJJNCUYDJMNH-GBNZRNLASA-N
MW401.91 g/mol
LogP2.19
Rot. Bonds6

About ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride

ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride (PubChem CID 86743064) has the molecular formula C18H24ClNO5S and a molecular weight of 401.91 g/mol. Its IUPAC name is ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride
PubChem CID86743064
Molecular FormulaC18H24ClNO5S
Molecular Weight401.91 g/mol
Exact Mass401.11
IUPAC Nameethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CN(CC2=Cc3ccccc32)CC[C@H]1OS(C)(=O)=O.Cl
InChIInChI=1S/C18H23NO5S.ClH/c1-3-23-18(20)16-12-19(9-8-17(16)24-25(2,21)22)11-14-10-13-6-4-5-7-15(13)14;/h4-7,10,16-17H,3,8-9,11-12H2,1-2H3;1H/t16-,17-;/m1./s1
InChIKeyFYEJJNCUYDJMNH-GBNZRNLASA-N
XLogP2.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 70358112
ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate
CID 86743065
ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate
CID 87832607
ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate
CID 54230194
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
ethyl (3R,4R)-4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]piperidine-3-carboxylate
CID 67895621
ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate
CID 175598908
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride (CID 86743064) is ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride is CCOC(=O)[C@@H]1CN(CC2=Cc3ccccc32)CC[C@H]1OS(C)(=O)=O.Cl.
What is the InChIKey of ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride?
The InChIKey is FYEJJNCUYDJMNH-GBNZRNLASA-N. The full InChI is InChI=1S/C18H23NO5S.ClH/c1-3-23-18(20)16-12-19(9-8-17(16)24-25(2,21)22)11-14-10-13-6-4-5-7-15(13)14;/h4-7,10,16-17H,3,8-9,11-12H2,1-2H3;1H/t16-,17-;/m1./s1.
What are the key properties of ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride?
ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride has a molecular weight of 401.91 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 86743064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).