2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid

C18H20N2O4 — CID 176515559

IUPAC2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2ccc3oc(C4CC4)nc3c2)CC1
InChIInChI=1S/C18H20N2O4/c21-16(22)9-11-5-7-20(8-6-11)18(23)13-3-4-15-14(10-13)19-17(24-15)12-1-2-12/h3-4,10-12H,1-2,5-9H2,(H,21,22)
InChIKeyWEOLTDJLFCJJLN-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.03
Rot. Bonds4

About 2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid

2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 176515559) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid
PubChem CID176515559
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2ccc3oc(C4CC4)nc3c2)CC1
InChIInChI=1S/C18H20N2O4/c21-16(22)9-11-5-7-20(8-6-11)18(23)13-3-4-15-14(10-13)19-17(24-15)12-1-2-12/h3-4,10-12H,1-2,5-9H2,(H,21,22)
InChIKeyWEOLTDJLFCJJLN-UHFFFAOYSA-N
XLogP3.03
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid (CID 176515559) is 2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2ccc3oc(C4CC4)nc3c2)CC1.
What is the InChIKey of 2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is WEOLTDJLFCJJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-16(22)9-11-5-7-20(8-6-11)18(23)13-3-4-15-14(10-13)19-17(24-15)12-1-2-12/h3-4,10-12H,1-2,5-9H2,(H,21,22).
What are the key properties of 2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid?
2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 328.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 176515559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).