1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

C24H32N2O6 — CID 69319320

IUPAC1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(COc3noc4cccc(O[C@@H]5CCC[C@H]5O)c34)CC2)CCC1
InChIInChI=1S/C24H32N2O6/c27-17-4-1-5-18(17)31-19-6-2-7-20-21(19)22(25-32-20)30-14-16-8-12-26(13-9-16)15-24(23(28)29)10-3-11-24/h2,6-7,16-18,27H,1,3-5,8-15H2,(H,28,29)/t17-,18-/m1/s1
InChIKeyVLSILMJIGIONEE-QZTJIDSGSA-N
MW444.53 g/mol
LogP3.47
Rot. Bonds8

About 1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 69319320) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID69319320
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(COc3noc4cccc(O[C@@H]5CCC[C@H]5O)c34)CC2)CCC1
InChIInChI=1S/C24H32N2O6/c27-17-4-1-5-18(17)31-19-6-2-7-20-21(19)22(25-32-20)30-14-16-8-12-26(13-9-16)15-24(23(28)29)10-3-11-24/h2,6-7,16-18,27H,1,3-5,8-15H2,(H,28,29)/t17-,18-/m1/s1
InChIKeyVLSILMJIGIONEE-QZTJIDSGSA-N
XLogP3.47
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 69319320) is 1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CN2CCC(COc3noc4cccc(O[C@@H]5CCC[C@H]5O)c34)CC2)CCC1.
What is the InChIKey of 1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is VLSILMJIGIONEE-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H32N2O6/c27-17-4-1-5-18(17)31-19-6-2-7-20-21(19)22(25-32-20)30-14-16-8-12-26(13-9-16)15-24(23(28)29)10-3-11-24/h2,6-7,16-18,27H,1,3-5,8-15H2,(H,28,29)/t17-,18-/m1/s1.
What are the key properties of 1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 444.53 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 69319320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).