benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate

C23H37NO4 — CID 135009003

IUPACbenzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate
SMILESCCCC(CO)[C@]1(C)CCC[C@H](C[C@@H](O)C(C)C(=O)OCc2ccccc2)N1
InChIInChI=1S/C23H37NO4/c1-4-9-19(15-25)23(3)13-8-12-20(24-23)14-21(26)17(2)22(27)28-16-18-10-6-5-7-11-18/h5-7,10-11,17,19-21,24-26H,4,8-9,12-16H2,1-3H3/t17?,19?,20-,21-,23+/m1/s1
InChIKeyGGONQKUOKBNGQK-KMRXKNKCSA-N
MW391.55 g/mol
LogP3.43
Rot. Bonds10

About benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate

benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate (PubChem CID 135009003) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate
PubChem CID135009003
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Namebenzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate
SMILESCCCC(CO)[C@]1(C)CCC[C@H](C[C@@H](O)C(C)C(=O)OCc2ccccc2)N1
InChIInChI=1S/C23H37NO4/c1-4-9-19(15-25)23(3)13-8-12-20(24-23)14-21(26)17(2)22(27)28-16-18-10-6-5-7-11-18/h5-7,10-11,17,19-21,24-26H,4,8-9,12-16H2,1-3H3/t17?,19?,20-,21-,23+/m1/s1
InChIKeyGGONQKUOKBNGQK-KMRXKNKCSA-N
XLogP3.43
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate with MolForge

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Related Compounds

(-)-Norcocaine
CID 644007
Cocaine(1+)
CID 21635054
(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
CID 24916772
methyl (2R,3S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44297321
Norcocaine hydrochloride
CID 3046136
(3S,8R)-3-Benzoyloxy-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44273723
3-Benzoyloxy-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44385553
S-(+)-N-nor-2beta-carboethoxy-3alpha-[bis(4-fluorophenyl)methoxy]tropane
CID 44417408
Benzoylnorecgonine
CID 114718
(-)-N-Norcocaine
CID 44246522
Norbenzoylecgonine hydrochloride
CID 44246732
methyl (5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44281520

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate?
The IUPAC name of benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate (CID 135009003) is benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate.
What is the SMILES notation for benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate?
The canonical SMILES for benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate is CCCC(CO)[C@]1(C)CCC[C@H](C[C@@H](O)C(C)C(=O)OCc2ccccc2)N1.
What is the InChIKey of benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate?
The InChIKey is GGONQKUOKBNGQK-KMRXKNKCSA-N. The full InChI is InChI=1S/C23H37NO4/c1-4-9-19(15-25)23(3)13-8-12-20(24-23)14-21(26)17(2)22(27)28-16-18-10-6-5-7-11-18/h5-7,10-11,17,19-21,24-26H,4,8-9,12-16H2,1-3H3/t17?,19?,20-,21-,23+/m1/s1.
What are the key properties of benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate?
benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate has a molecular weight of 391.55 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate is sourced from PubChem (CID 135009003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).