methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate

C10H15BrO4 — CID 101131037

IUPACmethyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](Br)[C@H](OC(C)=O)C1
InChIInChI=1S/C10H15BrO4/c1-6(12)15-9-5-7(10(13)14-2)3-4-8(9)11/h7-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyLNOMXPUCLDHIQE-HRDYMLBCSA-N
MW279.13 g/mol
LogP1.65
Rot. Bonds2

About methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate

methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate (PubChem CID 101131037) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate
PubChem CID101131037
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Namemethyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](Br)[C@H](OC(C)=O)C1
InChIInChI=1S/C10H15BrO4/c1-6(12)15-9-5-7(10(13)14-2)3-4-8(9)11/h7-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyLNOMXPUCLDHIQE-HRDYMLBCSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate (CID 101131037) is methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](Br)[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate?
The InChIKey is LNOMXPUCLDHIQE-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H15BrO4/c1-6(12)15-9-5-7(10(13)14-2)3-4-8(9)11/h7-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate?
methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate has a molecular weight of 279.13 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate is sourced from PubChem (CID 101131037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).