4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C15H18BrNO4 — CID 24965485

IUPAC4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC12OC(=O)C1(C(=O)C1C=CCCC1)NC(=O)C2CCBr
InChIInChI=1S/C15H18BrNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,17,19)
InChIKeyKCPHZWOBCPAKFX-UHFFFAOYSA-N
MW356.22 g/mol
LogP1.50
Rot. Bonds4

About 4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 24965485) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID24965485
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC12OC(=O)C1(C(=O)C1C=CCCC1)NC(=O)C2CCBr
InChIInChI=1S/C15H18BrNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,17,19)
InChIKeyKCPHZWOBCPAKFX-UHFFFAOYSA-N
XLogP1.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Cinnabaramide C
CID 9973253
Bromosalinosporamide
CID 11674853
Salinosporamide J
CID 16109824
(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11461099
(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 22833283
(1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062838
1-(Cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 24965486
(1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11624636
4-(2-Bromoethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11646150
4-(2-Chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 16722259
(1R,4R,5S)-4-(2-bromoethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 57781307
(1R,4R,5S)-1-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]-1-hydroxyethyl]-4,5-diethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 57797412

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of 4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 24965485) is 4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for 4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for 4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC12OC(=O)C1(C(=O)C1C=CCCC1)NC(=O)C2CCBr.
What is the InChIKey of 4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is KCPHZWOBCPAKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,17,19).
What are the key properties of 4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 356.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 24965485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).