cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate

C19H25BrO3 — CID 10786066

IUPACcis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC[C@@](C)(C(=O)OC)[C@@H]1CCc1cc(OC)ccc1Br
InChIInChI=1S/C19H25BrO3/c1-13-6-5-11-19(2,18(21)23-4)16(13)9-7-14-12-15(22-3)8-10-17(14)20/h8,10,12,16H,1,5-7,9,11H2,2-4H3/t16-,19-/m1/s1
InChIKeyJKKHPZVOQMSVLB-VQIMIIECSA-N
MW381.31 g/mol
LogP4.93
Rot. Bonds5

About cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate

cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate (PubChem CID 10786066) has the molecular formula C19H25BrO3 and a molecular weight of 381.31 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate
PubChem CID10786066
Molecular FormulaC19H25BrO3
Molecular Weight381.31 g/mol
Exact Mass380.10
IUPAC Namecis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC[C@@](C)(C(=O)OC)[C@@H]1CCc1cc(OC)ccc1Br
InChIInChI=1S/C19H25BrO3/c1-13-6-5-11-19(2,18(21)23-4)16(13)9-7-14-12-15(22-3)8-10-17(14)20/h8,10,12,16H,1,5-7,9,11H2,2-4H3/t16-,19-/m1/s1
InChIKeyJKKHPZVOQMSVLB-VQIMIIECSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate
CID 10044571
2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene
CID 10358807
trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate
CID 135055071
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
methyl (1S,4aR,5S,8aR)-5-[2-[2-[[(4-methoxybenzoyl)-methylamino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 40872341
N-[2-(2-bromo-5-methoxyphenyl)ethyl]acetamide
CID 12626088
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
2-(2-bromo-5-methoxyphenyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 110008417
methyl 5-[2-[2-(aminomethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 3811230
2-amino-N-[(2-bromo-5-methoxyphenyl)methyl]acetamide
CID 119297083
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
4-(2-bromo-5-methoxyphenyl)-1-cyclopropylbutan-1-one
CID 65325759

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate (CID 10786066) is cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate is C=C1CCC[C@@](C)(C(=O)OC)[C@@H]1CCc1cc(OC)ccc1Br.
What is the InChIKey of cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate?
The InChIKey is JKKHPZVOQMSVLB-VQIMIIECSA-N. The full InChI is InChI=1S/C19H25BrO3/c1-13-6-5-11-19(2,18(21)23-4)16(13)9-7-14-12-15(22-3)8-10-17(14)20/h8,10,12,16H,1,5-7,9,11H2,2-4H3/t16-,19-/m1/s1.
What are the key properties of cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate?
cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate has a molecular weight of 381.31 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 10786066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).