(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

C15H15F3N2O3 — CID 90121696

IUPAC(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESC[C@@H]1CC[C@@H](c2nc3cc(C(F)(F)F)ccc3o2)CN1C(=O)O
InChIInChI=1S/C15H15F3N2O3/c1-8-2-3-9(7-20(8)14(21)22)13-19-11-6-10(15(16,17)18)4-5-12(11)23-13/h4-6,8-9H,2-3,7H2,1H3,(H,21,22)/t8-,9-/m1/s1
InChIKeyKRLOWZPWEOAGCF-RKDXNWHRSA-N
MW328.29 g/mol
LogP4.09
Rot. Bonds1

About (2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 90121696) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is (2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
PubChem CID90121696
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESC[C@@H]1CC[C@@H](c2nc3cc(C(F)(F)F)ccc3o2)CN1C(=O)O
InChIInChI=1S/C15H15F3N2O3/c1-8-2-3-9(7-20(8)14(21)22)13-19-11-6-10(15(16,17)18)4-5-12(11)23-13/h4-6,8-9H,2-3,7H2,1H3,(H,21,22)/t8-,9-/m1/s1
InChIKeyKRLOWZPWEOAGCF-RKDXNWHRSA-N
XLogP4.09
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of (2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (CID 90121696) is (2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is C[C@@H]1CC[C@@H](c2nc3cc(C(F)(F)F)ccc3o2)CN1C(=O)O.
What is the InChIKey of (2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is KRLOWZPWEOAGCF-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-8-2-3-9(7-20(8)14(21)22)13-19-11-6-10(15(16,17)18)4-5-12(11)23-13/h4-6,8-9H,2-3,7H2,1H3,(H,21,22)/t8-,9-/m1/s1.
What are the key properties of (2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 328.29 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90121696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).