(2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid

C18H28N2O4 — CID 167772786

IUPAC(2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid
SMILESCC(C)(C)c1coc(CN2CCC([C@@H]3OCC[C@H]3C(=O)O)CC2)n1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)14-11-24-15(19-14)10-20-7-4-12(5-8-20)16-13(17(21)22)6-9-23-16/h11-13,16H,4-10H2,1-3H3,(H,21,22)/t13-,16+/m1/s1
InChIKeyUCBRALKFLCOKLE-CJNGLKHVSA-N
MW336.43 g/mol
LogP2.67
Rot. Bonds4

About (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid

(2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid (PubChem CID 167772786) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid
PubChem CID167772786
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid
SMILESCC(C)(C)c1coc(CN2CCC([C@@H]3OCC[C@H]3C(=O)O)CC2)n1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)14-11-24-15(19-14)10-20-7-4-12(5-8-20)16-13(17(21)22)6-9-23-16/h11-13,16H,4-10H2,1-3H3,(H,21,22)/t13-,16+/m1/s1
InChIKeyUCBRALKFLCOKLE-CJNGLKHVSA-N
XLogP2.67
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid (CID 167772786) is (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid is CC(C)(C)c1coc(CN2CCC([C@@H]3OCC[C@H]3C(=O)O)CC2)n1.
What is the InChIKey of (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid?
The InChIKey is UCBRALKFLCOKLE-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)14-11-24-15(19-14)10-20-7-4-12(5-8-20)16-13(17(21)22)6-9-23-16/h11-13,16H,4-10H2,1-3H3,(H,21,22)/t13-,16+/m1/s1.
What are the key properties of (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid?
(2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid is sourced from PubChem (CID 167772786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).