methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate

C26H29NO4 — CID 146504524

IUPACmethyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc([C@H]3CC34CCN(C(=O)C3(O)CC3)CC4)cc2)c(C)c1
InChIInChI=1S/C26H29NO4/c1-17-15-20(23(28)31-2)7-8-21(17)18-3-5-19(6-4-18)22-16-25(22)11-13-27(14-12-25)24(29)26(30)9-10-26/h3-8,15,22,30H,9-14,16H2,1-2H3/t22-/m1/s1
InChIKeyPISKKJIAMWASOQ-JOCHJYFZSA-N
MW419.52 g/mol
LogP4.07
Rot. Bonds4

About methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate

methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate (PubChem CID 146504524) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate
PubChem CID146504524
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Namemethyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc([C@H]3CC34CCN(C(=O)C3(O)CC3)CC4)cc2)c(C)c1
InChIInChI=1S/C26H29NO4/c1-17-15-20(23(28)31-2)7-8-21(17)18-3-5-19(6-4-18)22-16-25(22)11-13-27(14-12-25)24(29)26(30)9-10-26/h3-8,15,22,30H,9-14,16H2,1-2H3/t22-/m1/s1
InChIKeyPISKKJIAMWASOQ-JOCHJYFZSA-N
XLogP4.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate (CID 146504524) is methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc([C@H]3CC34CCN(C(=O)C3(O)CC3)CC4)cc2)c(C)c1.
What is the InChIKey of methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate?
The InChIKey is PISKKJIAMWASOQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29NO4/c1-17-15-20(23(28)31-2)7-8-21(17)18-3-5-19(6-4-18)22-16-25(22)11-13-27(14-12-25)24(29)26(30)9-10-26/h3-8,15,22,30H,9-14,16H2,1-2H3/t22-/m1/s1.
What are the key properties of methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate?
methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate has a molecular weight of 419.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate is sourced from PubChem (CID 146504524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).