4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid

C17H21ClN2O4 — CID 23137040

IUPAC4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESCC1(C)COC(c2cc(Cl)ccc2C2(O)CCN(C(=O)O)CC2)=N1
InChIInChI=1S/C17H21ClN2O4/c1-16(2)10-24-14(19-16)12-9-11(18)3-4-13(12)17(23)5-7-20(8-6-17)15(21)22/h3-4,9,23H,5-8,10H2,1-2H3,(H,21,22)
InChIKeySIVNHTYAKXBVON-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.86
Rot. Bonds2

About 4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid

4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 23137040) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
PubChem CID23137040
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESCC1(C)COC(c2cc(Cl)ccc2C2(O)CCN(C(=O)O)CC2)=N1
InChIInChI=1S/C17H21ClN2O4/c1-16(2)10-24-14(19-16)12-9-11(18)3-4-13(12)17(23)5-7-20(8-6-17)15(21)22/h3-4,9,23H,5-8,10H2,1-2H3,(H,21,22)
InChIKeySIVNHTYAKXBVON-UHFFFAOYSA-N
XLogP2.86
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid (CID 23137040) is 4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid is CC1(C)COC(c2cc(Cl)ccc2C2(O)CCN(C(=O)O)CC2)=N1.
What is the InChIKey of 4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is SIVNHTYAKXBVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-16(2)10-24-14(19-16)12-9-11(18)3-4-13(12)17(23)5-7-20(8-6-17)15(21)22/h3-4,9,23H,5-8,10H2,1-2H3,(H,21,22).
What are the key properties of 4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid?
4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 352.82 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 23137040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).