1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid

C25H34N2O5 — CID 59786095

IUPAC1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(COc3noc4cccc(OCC5CCC5)c34)CC2)CCCC1
InChIInChI=1S/C25H34N2O5/c28-24(29)25(11-1-2-12-25)17-27-13-9-19(10-14-27)16-31-23-22-20(30-15-18-5-3-6-18)7-4-8-21(22)32-26-23/h4,7-8,18-19H,1-3,5-6,9-17H2,(H,28,29)
InChIKeyHNJGDYSCPQLJKZ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.74
Rot. Bonds9

About 1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid

1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 59786095) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID59786095
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(COc3noc4cccc(OCC5CCC5)c34)CC2)CCCC1
InChIInChI=1S/C25H34N2O5/c28-24(29)25(11-1-2-12-25)17-27-13-9-19(10-14-27)16-31-23-22-20(30-15-18-5-3-6-18)7-4-8-21(22)32-26-23/h4,7-8,18-19H,1-3,5-6,9-17H2,(H,28,29)
InChIKeyHNJGDYSCPQLJKZ-UHFFFAOYSA-N
XLogP4.74
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid (CID 59786095) is 1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(CN2CCC(COc3noc4cccc(OCC5CCC5)c34)CC2)CCCC1.
What is the InChIKey of 1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is HNJGDYSCPQLJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c28-24(29)25(11-1-2-12-25)17-27-13-9-19(10-14-27)16-31-23-22-20(30-15-18-5-3-6-18)7-4-8-21(22)32-26-23/h4,7-8,18-19H,1-3,5-6,9-17H2,(H,28,29).
What are the key properties of 1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 442.56 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59786095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).