methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate

C8H13BrO3 — CID 101131035

IUPACmethyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](Br)[C@@H](O)C1
InChIInChI=1S/C8H13BrO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h5-7,10H,2-4H2,1H3/t5-,6+,7-/m0/s1
InChIKeySQOUCOUCDZRJKH-XVMARJQXSA-N
MW237.09 g/mol
LogP1.08
Rot. Bonds1

About methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate

methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate (PubChem CID 101131035) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate
PubChem CID101131035
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Namemethyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](Br)[C@@H](O)C1
InChIInChI=1S/C8H13BrO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h5-7,10H,2-4H2,1H3/t5-,6+,7-/m0/s1
InChIKeySQOUCOUCDZRJKH-XVMARJQXSA-N
XLogP1.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate (CID 101131035) is methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate is COC(=O)[C@H]1CC[C@@H](Br)[C@@H](O)C1.
What is the InChIKey of methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate?
The InChIKey is SQOUCOUCDZRJKH-XVMARJQXSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h5-7,10H,2-4H2,1H3/t5-,6+,7-/m0/s1.
What are the key properties of methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate?
methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate has a molecular weight of 237.09 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 101131035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).