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

C19H25NO4 — CID 67895621

IUPACethyl (3R,4R)-4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCC2=Cc3ccc(OC)cc32)CC[C@H]1O
InChIInChI=1S/C19H25NO4/c1-3-24-19(22)17-12-20(9-7-18(17)21)8-6-14-10-13-4-5-15(23-2)11-16(13)14/h4-5,10-11,17-18,21H,3,6-9,12H2,1-2H3/t17-,18-/m1/s1
InChIKeyCRPLVAZTGBGPKN-QZTJIDSGSA-N
MW331.41 g/mol
LogP2.19
Rot. Bonds6

About 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

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 (PubChem CID 67895621) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (3R,4R)-4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]piperidine-3-carboxylate
PubChem CID67895621
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl (3R,4R)-4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCC2=Cc3ccc(OC)cc32)CC[C@H]1O
InChIInChI=1S/C19H25NO4/c1-3-24-19(22)17-12-20(9-7-18(17)21)8-6-14-10-13-4-5-15(23-2)11-16(13)14/h4-5,10-11,17-18,21H,3,6-9,12H2,1-2H3/t17-,18-/m1/s1
InChIKeyCRPLVAZTGBGPKN-QZTJIDSGSA-N
XLogP2.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
4-hydroxy-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxamide
CID 88604539
ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 70358112
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 54688845
ethyl 1-(cyclobutylmethyl)-4-hydroxypiperidine-3-carboxylate
CID 167433190
methyl 1-butyl-4-hydroxypiperidine-3-carboxylate
CID 121199616
ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride
CID 86743064
diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate
CID 59451023
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1CN(CCC2=Cc3ccc(OC)cc32)CC[C@H]1O.
What is the InChIKey of 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?
The InChIKey is CRPLVAZTGBGPKN-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-24-19(22)17-12-20(9-7-18(17)21)8-6-14-10-13-4-5-15(23-2)11-16(13)14/h4-5,10-11,17-18,21H,3,6-9,12H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 331.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67895621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).