methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate

C10H17BrO2 — CID 135016573

IUPACmethyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate
SMILESCOC(=O)C[C@H]1CCCC[C@@H]1CBr
InChIInChI=1S/C10H17BrO2/c1-13-10(12)6-8-4-2-3-5-9(8)7-11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyVRMSOQYVCNYNDV-RKDXNWHRSA-N
MW249.15 g/mol
LogP2.75
Rot. Bonds3

About methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate

methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate (PubChem CID 135016573) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate
PubChem CID135016573
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Namemethyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate
SMILESCOC(=O)C[C@H]1CCCC[C@@H]1CBr
InChIInChI=1S/C10H17BrO2/c1-13-10(12)6-8-4-2-3-5-9(8)7-11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyVRMSOQYVCNYNDV-RKDXNWHRSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate?
The IUPAC name of methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate (CID 135016573) is methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate is COC(=O)C[C@H]1CCCC[C@@H]1CBr.
What is the InChIKey of methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate?
The InChIKey is VRMSOQYVCNYNDV-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-13-10(12)6-8-4-2-3-5-9(8)7-11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate?
methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate has a molecular weight of 249.15 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate is sourced from PubChem (CID 135016573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).