ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate

C16H19N3O4 — CID 5163496

IUPACethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C16H19N3O4/c1-2-22-16(21)19-9-7-18(8-10-19)15(20)11-13-12-5-3-4-6-14(12)23-17-13/h3-6H,2,7-11H2,1H3
InChIKeyNQMDHUDTFKFPFX-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.67
Rot. Bonds3

About ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate (PubChem CID 5163496) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
PubChem CID5163496
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Nameethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C16H19N3O4/c1-2-22-16(21)19-9-7-18(8-10-19)15(20)11-13-12-5-3-4-6-14(12)23-17-13/h3-6H,2,7-11H2,1H3
InChIKeyNQMDHUDTFKFPFX-UHFFFAOYSA-N
XLogP1.67
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 33168189
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-N-propylacetamide
CID 134029509
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809
ethyl 4-[2-(1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 110854089
2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 163346761
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279113
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 9151385

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate (CID 5163496) is ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2noc3ccccc23)CC1.
What is the InChIKey of ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is NQMDHUDTFKFPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-22-16(21)19-9-7-18(8-10-19)15(20)11-13-12-5-3-4-6-14(12)23-17-13/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 5163496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).