ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate

C18H23NO5S — CID 86743065

IUPACethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CC2=c3ccccc3=C2)CC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C18H23NO5S/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/t16-,17-/m1/s1
InChIKeyOVJUZXSMKYBBCD-IAGOWNOFSA-N
MW365.45 g/mol
LogP-0.14
Rot. Bonds6

About ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate

ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate (PubChem CID 86743065) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate
PubChem CID86743065
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Nameethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CC2=c3ccccc3=C2)CC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C18H23NO5S/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/t16-,17-/m1/s1
InChIKeyOVJUZXSMKYBBCD-IAGOWNOFSA-N
XLogP-0.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride
CID 86743064
ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate
CID 87832607
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 70358112
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate
CID 175598908
ethyl 1-[(6-fluorooxynaphthalen-2-yl)methyl]-3-methylpiperidine-4-carboxylate
CID 146183475
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate (CID 86743065) is ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(CC2=c3ccccc3=C2)CC[C@H]1OS(C)(=O)=O.
What is the InChIKey of ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate?
The InChIKey is OVJUZXSMKYBBCD-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H23NO5S/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/t16-,17-/m1/s1.
What are the key properties of ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate?
ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate has a molecular weight of 365.45 g/mol, XLogP of -0.14, 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(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate is sourced from PubChem (CID 86743065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).