trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid

C14H15BrO5 — CID 124562456

IUPACtrans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)[C@@]1(C(=O)O)C[C@@H]1c1cc(OC)ccc1Br
InChIInChI=1S/C14H15BrO5/c1-3-20-13(18)14(12(16)17)7-10(14)9-6-8(19-2)4-5-11(9)15/h4-6,10H,3,7H2,1-2H3,(H,16,17)/t10-,14+/m1/s1
InChIKeyLTASICZAFHGKTF-YGRLFVJLSA-N
MW343.17 g/mol
LogP2.58
Rot. Bonds5

About trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 124562456) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
PubChem CID124562456
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Nametrans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)[C@@]1(C(=O)O)C[C@@H]1c1cc(OC)ccc1Br
InChIInChI=1S/C14H15BrO5/c1-3-20-13(18)14(12(16)17)7-10(14)9-6-8(19-2)4-5-11(9)15/h4-6,10H,3,7H2,1-2H3,(H,16,17)/t10-,14+/m1/s1
InChIKeyLTASICZAFHGKTF-YGRLFVJLSA-N
XLogP2.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 59837550
1-bromo-2-[(1R)-2,2-diethylcyclopropyl]-4-methoxybenzene
CID 58558467
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 46935229
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate
CID 101202202
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium
CID 140673735
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 102097123
diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202224
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid (CID 124562456) is trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid is CCOC(=O)[C@@]1(C(=O)O)C[C@@H]1c1cc(OC)ccc1Br.
What is the InChIKey of trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is LTASICZAFHGKTF-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H15BrO5/c1-3-20-13(18)14(12(16)17)7-10(14)9-6-8(19-2)4-5-11(9)15/h4-6,10H,3,7H2,1-2H3,(H,16,17)/t10-,14+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 343.17 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124562456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).