ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C23H31NO4 — CID 164697415

IUPACethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)C1CCC(O)CC1
InChIInChI=1S/C23H31NO4/c1-2-28-22(27)23(14-16-6-4-3-5-7-16)15-18-10-13-20(23)24(18)21(26)17-8-11-19(25)12-9-17/h3-7,17-20,25H,2,8-15H2,1H3/t17?,18-,19?,20+,23+/m1/s1
InChIKeyPKVZIWUPUAIQJO-UBKZAXPBSA-N
MW385.50 g/mol
LogP3.09
Rot. Bonds5

About ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164697415) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164697415
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Nameethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)C1CCC(O)CC1
InChIInChI=1S/C23H31NO4/c1-2-28-22(27)23(14-16-6-4-3-5-7-16)15-18-10-13-20(23)24(18)21(26)17-8-11-19(25)12-9-17/h3-7,17-20,25H,2,8-15H2,1H3/t17?,18-,19?,20+,23+/m1/s1
InChIKeyPKVZIWUPUAIQJO-UBKZAXPBSA-N
XLogP3.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164697415) is ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)C1CCC(O)CC1.
What is the InChIKey of ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PKVZIWUPUAIQJO-UBKZAXPBSA-N. The full InChI is InChI=1S/C23H31NO4/c1-2-28-22(27)23(14-16-6-4-3-5-7-16)15-18-10-13-20(23)24(18)21(26)17-8-11-19(25)12-9-17/h3-7,17-20,25H,2,8-15H2,1H3/t17?,18-,19?,20+,23+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 385.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164697415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).