tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate

C41H52N6O8 — CID 159067716

IUPACtert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2COC(=O)N3)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc3c2COC(=O)N3Cc2ccccc2)CC1
InChIInChI=1S/C24H29N3O4.C17H23N3O4/c1-24(2,3)31-22(28)26-14-12-25(13-15-26)20-10-7-11-21-19(20)17-30-23(29)27(21)16-18-8-5-4-6-9-18;1-17(2,3)24-16(22)20-9-7-19(8-10-20)14-6-4-5-13-12(14)11-23-15(21)18-13/h4-11H,12-17H2,1-3H3;4-6H,7-11H2,1-3H3,(H,18,21)
InChIKeyJZGRSJJBOQGMHN-UHFFFAOYSA-N
MW756.90 g/mol
LogP7.21
Rot. Bonds4

About tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate

tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate (PubChem CID 159067716) has the molecular formula C41H52N6O8 and a molecular weight of 756.90 g/mol. Its IUPAC name is tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate
PubChem CID159067716
Molecular FormulaC41H52N6O8
Molecular Weight756.90 g/mol
Exact Mass756.38
IUPAC Nametert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2COC(=O)N3)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc3c2COC(=O)N3Cc2ccccc2)CC1
InChIInChI=1S/C24H29N3O4.C17H23N3O4/c1-24(2,3)31-22(28)26-14-12-25(13-15-26)20-10-7-11-21-19(20)17-30-23(29)27(21)16-18-8-5-4-6-9-18;1-17(2,3)24-16(22)20-9-7-19(8-10-20)14-6-4-5-13-12(14)11-23-15(21)18-13/h4-11H,12-17H2,1-3H3;4-6H,7-11H2,1-3H3,(H,18,21)
InChIKeyJZGRSJJBOQGMHN-UHFFFAOYSA-N
XLogP7.21
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.90
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
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CID 104933388
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CID 69420021
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CID 91301796
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate (CID 159067716) is tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2COC(=O)N3)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc3c2COC(=O)N3Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate?
The InChIKey is JZGRSJJBOQGMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4.C17H23N3O4/c1-24(2,3)31-22(28)26-14-12-25(13-15-26)20-10-7-11-21-19(20)17-30-23(29)27(21)16-18-8-5-4-6-9-18;1-17(2,3)24-16(22)20-9-7-19(8-10-20)14-6-4-5-13-12(14)11-23-15(21)18-13/h4-11H,12-17H2,1-3H3;4-6H,7-11H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate has a molecular weight of 756.90 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 159067716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).