cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate

C12H13BrO3 — CID 130399616

IUPACcis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1COc1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-15-12(14)11-6-8(11)7-16-10-4-2-9(13)3-5-10/h2-5,8,11H,6-7H2,1H3/t8-,11+/m1/s1
InChIKeyZFJQAALQZPHHAM-KCJUWKMLSA-N
MW285.14 g/mol
LogP2.64
Rot. Bonds4

About cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate

cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate (PubChem CID 130399616) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate
PubChem CID130399616
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namecis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1COc1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-15-12(14)11-6-8(11)7-16-10-4-2-9(13)3-5-10/h2-5,8,11H,6-7H2,1H3/t8-,11+/m1/s1
InChIKeyZFJQAALQZPHHAM-KCJUWKMLSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-ethyl (1S,2S)-2-[(4-methylphenoxy)methyl]cyclopropane-1-carboxylate
CID 142479617
cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate
CID 142476791
cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 130386930
cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate
CID 118946967
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547454
methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate
CID 172729107
2-(4-bromophenoxy)ethyl 2-methylcyclopropane-1-carboxylate
CID 55314844
methyl 2-[2-(4-pentoxyphenyl)ethyl]cyclopropane-1-carboxylate
CID 83932635
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 24687232
ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate
CID 140808662
methyl 2-[2-(4-propoxyphenyl)butyl]cyclopropane-1-carboxylate
CID 83932388

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate (CID 130399616) is cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1COc1ccc(Br)cc1.
What is the InChIKey of cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate?
The InChIKey is ZFJQAALQZPHHAM-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-15-12(14)11-6-8(11)7-16-10-4-2-9(13)3-5-10/h2-5,8,11H,6-7H2,1H3/t8-,11+/m1/s1.
What are the key properties of cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate?
cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate has a molecular weight of 285.14 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 130399616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).