methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate

C16H19BrO2 — CID 101161273

IUPACmethyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate
SMILESCOC(=O)[C@@H](c1ccc(Br)cc1)[C@H]1C=C(C)CCC1
InChIInChI=1S/C16H19BrO2/c1-11-4-3-5-13(10-11)15(16(18)19-2)12-6-8-14(17)9-7-12/h6-10,13,15H,3-5H2,1-2H3/t13-,15+/m1/s1
InChIKeyIEXACFWYZXCGFQ-HIFRSBDPSA-N
MW323.23 g/mol
LogP4.45
Rot. Bonds3

About methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate

methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate (PubChem CID 101161273) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate
PubChem CID101161273
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Namemethyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate
SMILESCOC(=O)[C@@H](c1ccc(Br)cc1)[C@H]1C=C(C)CCC1
InChIInChI=1S/C16H19BrO2/c1-11-4-3-5-13(10-11)15(16(18)19-2)12-6-8-14(17)9-7-12/h6-10,13,15H,3-5H2,1-2H3/t13-,15+/m1/s1
InChIKeyIEXACFWYZXCGFQ-HIFRSBDPSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethoxymethyl)-1-methylcyclohexene
CID 24977288
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
CID 124638237
methyl (2R)-2-cyclohexyl-2-(4-hydroxyphenyl)acetate
CID 125106455
methyl (2R)-2-cyclopentyl-2-(4-fluorophenyl)acetate
CID 124640320
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
methyl 2-cyclopropyl-2-(4-fluorophenyl)acetate
CID 82077609
ditert-butyl (2R,5R)-5-[(1S)-1-(4-bromophenyl)-2-methoxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
CID 11294952
methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
methyl (2S)-2-(4-methylphenyl)-2-[(2S)-1-methylpiperidin-2-yl]acetate
CID 100959760
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
CID 142474459

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate (CID 101161273) is methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate is COC(=O)[C@@H](c1ccc(Br)cc1)[C@H]1C=C(C)CCC1.
What is the InChIKey of methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate?
The InChIKey is IEXACFWYZXCGFQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-11-4-3-5-13(10-11)15(16(18)19-2)12-6-8-14(17)9-7-12/h6-10,13,15H,3-5H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate?
methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate has a molecular weight of 323.23 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-bromophenyl)-2-[(1R)-3-methylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 101161273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).