tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate

C30H27NO4 — CID 139188751

IUPACtert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](Cc2ccccc2)(c2ccc3ccccc3c2)Oc2ccccc21
InChIInChI=1S/C30H27NO4/c1-29(2,3)35-28(33)31-25-15-9-10-16-26(25)34-30(27(31)32,20-21-11-5-4-6-12-21)24-18-17-22-13-7-8-14-23(22)19-24/h4-19H,20H2,1-3H3/t30-/m1/s1
InChIKeyCYCUGJMDWQPIFB-SSEXGKCCSA-N
MW465.55 g/mol
LogP6.64
Rot. Bonds3

About tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate

tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate (PubChem CID 139188751) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate
PubChem CID139188751
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Nametert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](Cc2ccccc2)(c2ccc3ccccc3c2)Oc2ccccc21
InChIInChI=1S/C30H27NO4/c1-29(2,3)35-28(33)31-25-15-9-10-16-26(25)34-30(27(31)32,20-21-11-5-4-6-12-21)24-18-17-22-13-7-8-14-23(22)19-24/h4-19H,20H2,1-3H3/t30-/m1/s1
InChIKeyCYCUGJMDWQPIFB-SSEXGKCCSA-N
XLogP6.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate (CID 139188751) is tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@](Cc2ccccc2)(c2ccc3ccccc3c2)Oc2ccccc21.
What is the InChIKey of tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate?
The InChIKey is CYCUGJMDWQPIFB-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H27NO4/c1-29(2,3)35-28(33)31-25-15-9-10-16-26(25)34-30(27(31)32,20-21-11-5-4-6-12-21)24-18-17-22-13-7-8-14-23(22)19-24/h4-19H,20H2,1-3H3/t30-/m1/s1.
What are the key properties of tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate?
tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 139188751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).