4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid

C22H28N2O7 — CID 90340097

IUPAC4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESCOC(=O)C1(COc2cccc3onc(OCC4CCN(C(=O)O)CC4)c23)CCCC1
InChIInChI=1S/C22H28N2O7/c1-28-20(25)22(9-2-3-10-22)14-30-16-5-4-6-17-18(16)19(23-31-17)29-13-15-7-11-24(12-8-15)21(26)27/h4-6,15H,2-3,7-14H2,1H3,(H,26,27)
InChIKeyIXXPLALIAUMCSW-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.71
Rot. Bonds7

About 4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid

4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid (PubChem CID 90340097) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid
PubChem CID90340097
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESCOC(=O)C1(COc2cccc3onc(OCC4CCN(C(=O)O)CC4)c23)CCCC1
InChIInChI=1S/C22H28N2O7/c1-28-20(25)22(9-2-3-10-22)14-30-16-5-4-6-17-18(16)19(23-31-17)29-13-15-7-11-24(12-8-15)21(26)27/h4-6,15H,2-3,7-14H2,1H3,(H,26,27)
InChIKeyIXXPLALIAUMCSW-UHFFFAOYSA-N
XLogP3.71
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 59786095
4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69322250
4-[(4-fluoro-1,2-benzoxazol-3-yl)oxymethyl]piperidine-1-carboxylic acid
CID 123461122
tert-butyl 4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 69321859
4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid
CID 69317478
1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 69319320
tert-butyl 4-[[4-[(1S,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 69319472
4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 59786093
3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid
CID 175044260
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
[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-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 59786080

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid (CID 90340097) is 4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid is COC(=O)C1(COc2cccc3onc(OCC4CCN(C(=O)O)CC4)c23)CCCC1.
What is the InChIKey of 4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is IXXPLALIAUMCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-28-20(25)22(9-2-3-10-22)14-30-16-5-4-6-17-18(16)19(23-31-17)29-13-15-7-11-24(12-8-15)21(26)27/h4-6,15H,2-3,7-14H2,1H3,(H,26,27).
What are the key properties of 4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid?
4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 432.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90340097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).