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

C25H34N2O6 — CID 59786093

IUPAC4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCC(COc3noc4cccc(OC5CCCC5)c34)CC2)CCOCC1
InChIInChI=1S/C25H34N2O6/c28-24(29)25(10-14-30-15-11-25)17-27-12-8-18(9-13-27)16-31-23-22-20(32-19-4-1-2-5-19)6-3-7-21(22)33-26-23/h3,6-7,18-19H,1-2,4-5,8-17H2,(H,28,29)
InChIKeyWLVQZDQSKOKZJT-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.12
Rot. Bonds8

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

4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid (PubChem CID 59786093) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
PubChem CID59786093
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCC(COc3noc4cccc(OC5CCCC5)c34)CC2)CCOCC1
InChIInChI=1S/C25H34N2O6/c28-24(29)25(10-14-30-15-11-25)17-27-12-8-18(9-13-27)16-31-23-22-20(32-19-4-1-2-5-19)6-3-7-21(22)33-26-23/h3,6-7,18-19H,1-2,4-5,8-17H2,(H,28,29)
InChIKeyWLVQZDQSKOKZJT-UHFFFAOYSA-N
XLogP4.12
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 59786080
1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 59786095
1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 69319320
4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol
CID 163694328
4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid
CID 69318661
3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid
CID 175044260
4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 87823125
4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69322250
[4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate
CID 90339853
4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol
CID 163694327
4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid
CID 90340097
tert-butyl 4-[[4-[(1S,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 69319472

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid (CID 59786093) is 4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid is O=C(O)C1(CN2CCC(COc3noc4cccc(OC5CCCC5)c34)CC2)CCOCC1.
What is the InChIKey of 4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is WLVQZDQSKOKZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c28-24(29)25(10-14-30-15-11-25)17-27-12-8-18(9-13-27)16-31-23-22-20(32-19-4-1-2-5-19)6-3-7-21(22)33-26-23/h3,6-7,18-19H,1-2,4-5,8-17H2,(H,28,29).
What are the key properties of 4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 59786093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).