4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid

C22H24N2O5 — CID 69317478

IUPAC4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCOc2noc3cccc(OCc4ccccc4)c23)CC1
InChIInChI=1S/C22H24N2O5/c25-22(26)24-12-9-16(10-13-24)11-14-27-21-20-18(7-4-8-19(20)29-23-21)28-15-17-5-2-1-3-6-17/h1-8,16H,9-15H2,(H,25,26)
InChIKeyBALULTGONWCQAY-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.57
Rot. Bonds7

About 4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid

4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid (PubChem CID 69317478) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid
PubChem CID69317478
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCOc2noc3cccc(OCc4ccccc4)c23)CC1
InChIInChI=1S/C22H24N2O5/c25-22(26)24-12-9-16(10-13-24)11-14-27-21-20-18(7-4-8-19(20)29-23-21)28-15-17-5-2-1-3-6-17/h1-8,16H,9-15H2,(H,25,26)
InChIKeyBALULTGONWCQAY-UHFFFAOYSA-N
XLogP4.57
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid (CID 69317478) is 4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CCOc2noc3cccc(OCc4ccccc4)c23)CC1.
What is the InChIKey of 4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid?
The InChIKey is BALULTGONWCQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-22(26)24-12-9-16(10-13-24)11-14-27-21-20-18(7-4-8-19(20)29-23-21)28-15-17-5-2-1-3-6-17/h1-8,16H,9-15H2,(H,25,26).
What are the key properties of 4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid?
4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-phenylmethoxy-1,2-benzoxazol-3-yl)oxy]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69317478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).