tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate

C11H16INO3 — CID 11782669

IUPACtert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1C=C(I)C(=O)CC1
InChIInChI=1S/C11H16INO3/c1-11(2,3)16-10(15)13-7-4-5-9(14)8(12)6-7/h6-7H,4-5H2,1-3H3,(H,13,15)
InChIKeyCPCNGHYSAZBCFA-UHFFFAOYSA-N
MW337.16 g/mol
LogP2.56
Rot. Bonds1

About tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate

tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate (PubChem CID 11782669) has the molecular formula C11H16INO3 and a molecular weight of 337.16 g/mol. Its IUPAC name is tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate
PubChem CID11782669
Molecular FormulaC11H16INO3
Molecular Weight337.16 g/mol
Exact Mass337.02
IUPAC Nametert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1C=C(I)C(=O)CC1
InChIInChI=1S/C11H16INO3/c1-11(2,3)16-10(15)13-7-4-5-9(14)8(12)6-7/h6-7H,4-5H2,1-3H3,(H,13,15)
InChIKeyCPCNGHYSAZBCFA-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate?
The IUPAC name of tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate (CID 11782669) is tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate is CC(C)(C)OC(=O)NC1C=C(I)C(=O)CC1.
What is the InChIKey of tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate?
The InChIKey is CPCNGHYSAZBCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INO3/c1-11(2,3)16-10(15)13-7-4-5-9(14)8(12)6-7/h6-7H,4-5H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate?
tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate has a molecular weight of 337.16 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iodo-4-oxocyclohex-2-en-1-yl)carbamate is sourced from PubChem (CID 11782669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).