tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate

C19H26N2O4 — CID 90778389

IUPACtert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N1C(=O)OCc2ccccc21
InChIInChI=1S/C19H26N2O4/c1-13-11-20(17(22)25-19(2,3)4)10-9-15(13)21-16-8-6-5-7-14(16)12-24-18(21)23/h5-8,13,15H,9-12H2,1-4H3/t13-,15+/m0/s1
InChIKeyNKEBKNCWVMXXFK-DZGCQCFKSA-N
MW346.43 g/mol
LogP3.79
Rot. Bonds1

About tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate (PubChem CID 90778389) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
PubChem CID90778389
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N1C(=O)OCc2ccccc21
InChIInChI=1S/C19H26N2O4/c1-13-11-20(17(22)25-19(2,3)4)10-9-15(13)21-16-8-6-5-7-14(16)12-24-18(21)23/h5-8,13,15H,9-12H2,1-4H3/t13-,15+/m0/s1
InChIKeyNKEBKNCWVMXXFK-DZGCQCFKSA-N
XLogP3.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate (CID 90778389) is tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N1C(=O)OCc2ccccc21.
What is the InChIKey of tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate?
The InChIKey is NKEBKNCWVMXXFK-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13-11-20(17(22)25-19(2,3)4)10-9-15(13)21-16-8-6-5-7-14(16)12-24-18(21)23/h5-8,13,15H,9-12H2,1-4H3/t13-,15+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90778389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).