benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate

C21H22N4O5 — CID 58933838

IUPACbenzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate
SMILESO=C(NCC1CN(C(=O)OCc2ccccc2)CCN1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C21H22N4O5/c26-19(15-6-7-17-18(10-15)30-20(27)24-17)23-11-16-12-25(9-8-22-16)21(28)29-13-14-4-2-1-3-5-14/h1-7,10,16,22H,8-9,11-13H2,(H,23,26)(H,24,27)
InChIKeyYJGNRBCCRBHODN-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.46
Rot. Bonds5

About benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate

benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate (PubChem CID 58933838) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate
PubChem CID58933838
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Namebenzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate
SMILESO=C(NCC1CN(C(=O)OCc2ccccc2)CCN1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C21H22N4O5/c26-19(15-6-7-17-18(10-15)30-20(27)24-17)23-11-16-12-25(9-8-22-16)21(28)29-13-14-4-2-1-3-5-14/h1-7,10,16,22H,8-9,11-13H2,(H,23,26)(H,24,27)
InChIKeyYJGNRBCCRBHODN-UHFFFAOYSA-N
XLogP1.46
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate (CID 58933838) is benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate is O=C(NCC1CN(C(=O)OCc2ccccc2)CCN1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate?
The InChIKey is YJGNRBCCRBHODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c26-19(15-6-7-17-18(10-15)30-20(27)24-17)23-11-16-12-25(9-8-22-16)21(28)29-13-14-4-2-1-3-5-14/h1-7,10,16,22H,8-9,11-13H2,(H,23,26)(H,24,27).
What are the key properties of benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate?
benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 58933838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).