(1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C15H19BrINO4 — CID 142985694

IUPAC(1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1N[C@@]2(C(O)[C@@H]3C=CCCC3)C(=O)O[C@@]2(CI)[C@H]1CCBr
InChIInChI=1S/C15H19BrINO4/c16-7-6-10-12(20)18-15(13(21)22-14(10,15)8-17)11(19)9-4-2-1-3-5-9/h2,4,9-11,19H,1,3,5-8H2,(H,18,20)/t9-,10+,11?,14+,15+/m1/s1
InChIKeyCKYAVXDVQKZHRV-BOZRLRFCSA-N
MW484.13 g/mol
LogP1.70
Rot. Bonds5

About (1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 142985694) has the molecular formula C15H19BrINO4 and a molecular weight of 484.13 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID142985694
Molecular FormulaC15H19BrINO4
Molecular Weight484.13 g/mol
Exact Mass482.95
IUPAC Name(1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1N[C@@]2(C(O)[C@@H]3C=CCCC3)C(=O)O[C@@]2(CI)[C@H]1CCBr
InChIInChI=1S/C15H19BrINO4/c16-7-6-10-12(20)18-15(13(21)22-14(10,15)8-17)11(19)9-4-2-1-3-5-9/h2,4,9-11,19H,1,3,5-8H2,(H,18,20)/t9-,10+,11?,14+,15+/m1/s1
InChIKeyCKYAVXDVQKZHRV-BOZRLRFCSA-N
XLogP1.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.13
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione with MolForge

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Related Compounds

(-)-Salinosporamide A
CID 11347535
Salinosporamide B
CID 11173518
Cinnabaramide A
CID 9862556
Fluorosalinosporamide
CID 24882226
Salinosporamide E
CID 11346897
Bromosalinosporamide
CID 11674853
Cinnabaramide B
CID 16109811
Salinosporamide D
CID 16118709
Salinosporamide F
CID 22833280
(1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11162987
Iodosalinosporamide
CID 11258230
Salinosporamide I
CID 22833282

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 142985694) is (1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is O=C1N[C@@]2(C(O)[C@@H]3C=CCCC3)C(=O)O[C@@]2(CI)[C@H]1CCBr.
What is the InChIKey of (1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is CKYAVXDVQKZHRV-BOZRLRFCSA-N. The full InChI is InChI=1S/C15H19BrINO4/c16-7-6-10-12(20)18-15(13(21)22-14(10,15)8-17)11(19)9-4-2-1-3-5-9/h2,4,9-11,19H,1,3,5-8H2,(H,18,20)/t9-,10+,11?,14+,15+/m1/s1.
What are the key properties of (1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 484.13 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(iodomethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 142985694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).