benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

C22H23N3O5 — CID 25264721

IUPACbenzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
SMILESO=C(CCN1CCN(C(=O)OCc2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C22H23N3O5/c26-19(17-6-7-18-20(14-17)30-21(27)23-18)8-9-24-10-12-25(13-11-24)22(28)29-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,23,27)
InChIKeyGTFVEZZORVMSHM-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.65
Rot. Bonds6

About benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate (PubChem CID 25264721) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
PubChem CID25264721
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namebenzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
SMILESO=C(CCN1CCN(C(=O)OCc2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C22H23N3O5/c26-19(17-6-7-18-20(14-17)30-21(27)23-18)8-9-24-10-12-25(13-11-24)22(28)29-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,23,27)
InChIKeyGTFVEZZORVMSHM-UHFFFAOYSA-N
XLogP2.65
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate (CID 25264721) is benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate is O=C(CCN1CCN(C(=O)OCc2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The InChIKey is GTFVEZZORVMSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c26-19(17-6-7-18-20(14-17)30-21(27)23-18)8-9-24-10-12-25(13-11-24)22(28)29-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,23,27).
What are the key properties of benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 25264721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).