benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate

C24H34N2O4 — CID 145041235

IUPACbenzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate
SMILESC[C@@H]1CCC2(CC2)C(C(=O)N2CCN(CCO)CC2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C24H34N2O4/c1-18-7-8-24(9-10-24)21(22(28)26-13-11-25(12-14-26)15-16-27)20(18)23(29)30-17-19-5-3-2-4-6-19/h2-6,18,20-21,27H,7-17H2,1H3/t18-,20?,21?/m1/s1
InChIKeySJPUCEYFUVKACX-KMFTYDHNSA-N
MW414.55 g/mol
LogP2.31
Rot. Bonds6

About benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate

benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate (PubChem CID 145041235) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namebenzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate
PubChem CID145041235
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Namebenzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate
SMILESC[C@@H]1CCC2(CC2)C(C(=O)N2CCN(CCO)CC2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C24H34N2O4/c1-18-7-8-24(9-10-24)21(22(28)26-13-11-25(12-14-26)15-16-27)20(18)23(29)30-17-19-5-3-2-4-6-19/h2-6,18,20-21,27H,7-17H2,1H3/t18-,20?,21?/m1/s1
InChIKeySJPUCEYFUVKACX-KMFTYDHNSA-N
XLogP2.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate?
The IUPAC name of benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate (CID 145041235) is benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate?
The canonical SMILES for benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate is C[C@@H]1CCC2(CC2)C(C(=O)N2CCN(CCO)CC2)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate?
The InChIKey is SJPUCEYFUVKACX-KMFTYDHNSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-18-7-8-24(9-10-24)21(22(28)26-13-11-25(12-14-26)15-16-27)20(18)23(29)30-17-19-5-3-2-4-6-19/h2-6,18,20-21,27H,7-17H2,1H3/t18-,20?,21?/m1/s1.
What are the key properties of benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate?
benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 145041235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).