1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid

C17H16ClN3O4 — CID 22300072

IUPAC1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid
SMILESN#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H16ClN3O4/c18-12-1-3-13(4-2-12)24-10-15-20-14(9-19)16(25-15)21-7-5-11(6-8-21)17(22)23/h1-4,11H,5-8,10H2,(H,22,23)
InChIKeyNGWNWECHYGPHHD-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.08
Rot. Bonds5

About 1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid

1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid (PubChem CID 22300072) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid
PubChem CID22300072
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid
SMILESN#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H16ClN3O4/c18-12-1-3-13(4-2-12)24-10-15-20-14(9-19)16(25-15)21-7-5-11(6-8-21)17(22)23/h1-4,11H,5-8,10H2,(H,22,23)
InChIKeyNGWNWECHYGPHHD-UHFFFAOYSA-N
XLogP3.08
TPSA99.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid (CID 22300072) is 1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid is N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid?
The InChIKey is NGWNWECHYGPHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c18-12-1-3-13(4-2-12)24-10-15-20-14(9-19)16(25-15)21-7-5-11(6-8-21)17(22)23/h1-4,11H,5-8,10H2,(H,22,23).
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid?
1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid has a molecular weight of 361.79 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22300072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).