benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate

C21H21N3O6 — CID 58933772

IUPACbenzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate
SMILESO=C(NCC1CN(C(=O)OCc2ccccc2)CCO1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C21H21N3O6/c25-19(15-6-7-17-18(10-15)30-20(26)23-17)22-11-16-12-24(8-9-28-16)21(27)29-13-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,25)(H,23,26)
InChIKeyFSVORHFGRZCNJT-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.89
Rot. Bonds5

About benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate

benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate (PubChem CID 58933772) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate
PubChem CID58933772
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Namebenzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate
SMILESO=C(NCC1CN(C(=O)OCc2ccccc2)CCO1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C21H21N3O6/c25-19(15-6-7-17-18(10-15)30-20(26)23-17)22-11-16-12-24(8-9-28-16)21(27)29-13-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,25)(H,23,26)
InChIKeyFSVORHFGRZCNJT-UHFFFAOYSA-N
XLogP1.89
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate?
The IUPAC name of benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate (CID 58933772) is benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate is O=C(NCC1CN(C(=O)OCc2ccccc2)CCO1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate?
The InChIKey is FSVORHFGRZCNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c25-19(15-6-7-17-18(10-15)30-20(26)23-17)22-11-16-12-24(8-9-28-16)21(27)29-13-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,25)(H,23,26).
What are the key properties of benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate?
benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 58933772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).