tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate

C13H20N2O4 — CID 15984288

IUPACtert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate
SMILESCC(=O)N[C@H]1C=CC(=O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4/c1-8(16)14-10-6-5-9(17)7-11(10)15-12(18)19-13(2,3)4/h5-6,10-11H,7H2,1-4H3,(H,14,16)(H,15,18)/t10-,11-/m0/s1
InChIKeyWYZMNGPXGHJPHT-QWRGUYRKSA-N
MW268.31 g/mol
LogP0.91
Rot. Bonds2

About tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate (PubChem CID 15984288) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate
PubChem CID15984288
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate
SMILESCC(=O)N[C@H]1C=CC(=O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4/c1-8(16)14-10-6-5-9(17)7-11(10)15-12(18)19-13(2,3)4/h5-6,10-11H,7H2,1-4H3,(H,14,16)(H,15,18)/t10-,11-/m0/s1
InChIKeyWYZMNGPXGHJPHT-QWRGUYRKSA-N
XLogP0.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate (CID 15984288) is tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate is CC(=O)N[C@H]1C=CC(=O)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate?
The InChIKey is WYZMNGPXGHJPHT-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(16)14-10-6-5-9(17)7-11(10)15-12(18)19-13(2,3)4/h5-6,10-11H,7H2,1-4H3,(H,14,16)(H,15,18)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate has a molecular weight of 268.31 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-acetamido-5-oxocyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 15984288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).