tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate

C16H21N3O4 — CID 170979759

IUPACtert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIInChI=1S/C16H21N3O4/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-6-4-5-11-13(12)22-14(20)17-11/h4-6H,7-10H2,1-3H3,(H,17,20)
InChIKeyHNSUBWHAZJCTDA-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.18
Rot. Bonds1

About tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate

tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate (PubChem CID 170979759) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate
PubChem CID170979759
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nametert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIInChI=1S/C16H21N3O4/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-6-4-5-11-13(12)22-14(20)17-11/h4-6H,7-10H2,1-3H3,(H,17,20)
InChIKeyHNSUBWHAZJCTDA-UHFFFAOYSA-N
XLogP2.18
TPSA78.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358018
7-[4-(2-cyclopentylpropanoyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110355132
tert-butyl 4-(4-methyl-2-oxochromen-5-yl)piperazine-1-carboxylate
CID 71484907
7-[4-(3-phenylbenzoyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358074
7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one
CID 15950607
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate
CID 87356354
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate
CID 170978800
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate (CID 170979759) is tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3[nH]c(=O)oc23)CC1.
What is the InChIKey of tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate?
The InChIKey is HNSUBWHAZJCTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-6-4-5-11-13(12)22-14(20)17-11/h4-6H,7-10H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate?
tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 170979759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).