4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid

C18H24N2O3 — CID 15941056

IUPAC4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCN1CCC(c2noc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C18H24N2O3/c1-18(2,17(21)22)9-12-20-10-7-13(8-11-20)16-14-5-3-4-6-15(14)23-19-16/h3-6,13H,7-12H2,1-2H3,(H,21,22)
InChIKeyXOJCBLHHSCGSSL-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.51
Rot. Bonds5

About 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid

4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid (PubChem CID 15941056) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid
PubChem CID15941056
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCN1CCC(c2noc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C18H24N2O3/c1-18(2,17(21)22)9-12-20-10-7-13(8-11-20)16-14-5-3-4-6-15(14)23-19-16/h3-6,13H,7-12H2,1-2H3,(H,21,22)
InChIKeyXOJCBLHHSCGSSL-UHFFFAOYSA-N
XLogP3.51
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazole-6-carboxamide
CID 10451362
3-(4-Piperidyl)-6-fluoro-1,2-benzisoxazole
CID 849421
(E)-3-(2-(1-benzylpiperidin-4-yl)vinyl)benzo[d]isoxazole
CID 9901561
3-(3-(1-Benzylpiperidin-4-yl)propyl)benzo[d]isoxazole
CID 10246305
R-56109 hydrochloride
CID 11334359
3-[2-(1-Benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole
CID 53318265
3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazole
CID 9836764
3-(2-(1-Benzylpiperidin-4-yl)ethyl)-5-methylbenzo[d]isoxazole
CID 9949561
3-(2-(1-Benzylpiperidin-4-yl)ethyl)-5,6-dimethylbenzo[d]isoxazole
CID 10020679
3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazole-6-carbonitrile
CID 10315567
3-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,2-benzoxazole
CID 13078366
3-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 13078368

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid (CID 15941056) is 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid is CC(C)(CCN1CCC(c2noc3ccccc23)CC1)C(=O)O.
What is the InChIKey of 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid?
The InChIKey is XOJCBLHHSCGSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,17(21)22)9-12-20-10-7-13(8-11-20)16-14-5-3-4-6-15(14)23-19-16/h3-6,13H,7-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid?
4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid has a molecular weight of 316.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 15941056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).