benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate

C20H19N3O5 — CID 110400161

IUPACbenzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C20H19N3O5/c24-18(15-6-7-16-17(12-15)28-19(25)21-16)22-8-10-23(11-9-22)20(26)27-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,21,25)
InChIKeyICWWNNLZBFQKKL-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.22
Rot. Bonds3

About benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate

benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate (PubChem CID 110400161) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
PubChem CID110400161
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Namebenzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C20H19N3O5/c24-18(15-6-7-16-17(12-15)28-19(25)21-16)22-8-10-23(11-9-22)20(26)27-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,21,25)
InChIKeyICWWNNLZBFQKKL-UHFFFAOYSA-N
XLogP2.22
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
(3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 90018905
(3,5-dichlorophenyl)methyl (3aS,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185054
(3,5-dichlorophenyl)methyl (3aR,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185064
[4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 148927477
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate;hydrochloride
CID 78357775
6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400153
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25265309
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxamide
CID 110400164
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110808610

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate (CID 110400161) is benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate?
The InChIKey is ICWWNNLZBFQKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-18(15-6-7-16-17(12-15)28-19(25)21-16)22-8-10-23(11-9-22)20(26)27-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,21,25).
What are the key properties of benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate?
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 110400161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).