ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C24H29NO4 — CID 146046399

IUPACethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1ccc(OC)c(O)c1
InChIInChI=1S/C24H29NO4/c1-3-29-23(27)24(14-17-7-5-4-6-8-17)15-19-10-12-22(24)25(19)16-18-9-11-21(28-2)20(26)13-18/h4-9,11,13,19,22,26H,3,10,12,14-16H2,1-2H3/t19-,22+,24+/m0/s1
InChIKeyBOYKCANNMAWGFN-BPUDTRNYSA-N
MW395.50 g/mol
LogP3.93
Rot. Bonds7

About ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146046399) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146046399
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nameethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1ccc(OC)c(O)c1
InChIInChI=1S/C24H29NO4/c1-3-29-23(27)24(14-17-7-5-4-6-8-17)15-19-10-12-22(24)25(19)16-18-9-11-21(28-2)20(26)13-18/h4-9,11,13,19,22,26H,3,10,12,14-16H2,1-2H3/t19-,22+,24+/m0/s1
InChIKeyBOYKCANNMAWGFN-BPUDTRNYSA-N
XLogP3.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146045659
ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-2-piperazin-1-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165421038
ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690701
ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146038567
ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164697415
3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid
CID 154820299
ethyl (1R,2R,4S)-2-ethyl-7-[(4-methylsulfonylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146043740
ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164687844
ethyl (1R,2R,4S)-2-ethyl-7-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044843
ethyl (1S,2S,4R)-2-benzyl-7-(1,3-oxazole-5-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698893
ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164689271
ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688822

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146046399) is ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1ccc(OC)c(O)c1.
What is the InChIKey of ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BOYKCANNMAWGFN-BPUDTRNYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-3-29-23(27)24(14-17-7-5-4-6-8-17)15-19-10-12-22(24)25(19)16-18-9-11-21(28-2)20(26)13-18/h4-9,11,13,19,22,26H,3,10,12,14-16H2,1-2H3/t19-,22+,24+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146046399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).