[(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate

C14H18N2O4 — CID 142799266

IUPAC[(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate
SMILESCC(C)(C)[C@@H]1Oc2ccccc2NC(=O)C1OC(N)=O
InChIInChI=1S/C14H18N2O4/c1-14(2,3)11-10(20-13(15)18)12(17)16-8-6-4-5-7-9(8)19-11/h4-7,10-11H,1-3H3,(H2,15,18)(H,16,17)/t10?,11-/m1/s1
InChIKeyYVSIPMOQYAFERX-RRKGBCIJSA-N
MW278.31 g/mol
LogP1.90
Rot. Bonds1

About [(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate

[(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate (PubChem CID 142799266) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate.

Molecular Properties

Compound Name[(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate
PubChem CID142799266
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name[(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate
SMILESCC(C)(C)[C@@H]1Oc2ccccc2NC(=O)C1OC(N)=O
InChIInChI=1S/C14H18N2O4/c1-14(2,3)11-10(20-13(15)18)12(17)16-8-6-4-5-7-9(8)19-11/h4-7,10-11H,1-3H3,(H2,15,18)(H,16,17)/t10?,11-/m1/s1
InChIKeyYVSIPMOQYAFERX-RRKGBCIJSA-N
XLogP1.90
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate with MolForge

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Related Compounds

2-amino-4H-1,4-benzoxazin-3-one
CID 10607101
2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one
CID 116990845
methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate
CID 116990928
3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid
CID 116990883
2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile
CID 116990898
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen
CID 144568067
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 90923836
(2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide
CID 68605876
2-(2-aminoethyl)-4H-1,4-benzoxazin-3-one
CID 82111928
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8538927
methyl 4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]benzoate
CID 22478824
methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278063

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate?
The IUPAC name of [(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate (CID 142799266) is [(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate.
What is the SMILES notation for [(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate?
The canonical SMILES for [(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate is CC(C)(C)[C@@H]1Oc2ccccc2NC(=O)C1OC(N)=O.
What is the InChIKey of [(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate?
The InChIKey is YVSIPMOQYAFERX-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2,3)11-10(20-13(15)18)12(17)16-8-6-4-5-7-9(8)19-11/h4-7,10-11H,1-3H3,(H2,15,18)(H,16,17)/t10?,11-/m1/s1.
What are the key properties of [(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate?
[(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate has a molecular weight of 278.31 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate is sourced from PubChem (CID 142799266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).