cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium

C20H24BrNO4 — CID 140673735

IUPACcis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium
SMILESCOc1ccc(Br)c([C@@H]2C[C@@]2(CO)C(=O)[O-])c1.C[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/C12H13BrO4.C8H11N/c1-17-7-2-3-10(13)8(4-7)9-5-12(9,6-14)11(15)16;1-7(9)8-5-3-2-4-6-8/h2-4,9,14H,5-6H2,1H3,(H,15,16);2-7H,9H2,1H3/t9-,12-;7-/m01/s1
InChIKeyDSZWCEQWJBZNGT-QZSFEZJJSA-N
MW422.32 g/mol
LogP1.66
Rot. Bonds5

About cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium

cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium (PubChem CID 140673735) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Namecis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium
PubChem CID140673735
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC Namecis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium
SMILESCOc1ccc(Br)c([C@@H]2C[C@@]2(CO)C(=O)[O-])c1.C[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/C12H13BrO4.C8H11N/c1-17-7-2-3-10(13)8(4-7)9-5-12(9,6-14)11(15)16;1-7(9)8-5-3-2-4-6-8/h2-4,9,14H,5-6H2,1H3,(H,15,16);2-7H,9H2,1H3/t9-,12-;7-/m01/s1
InChIKeyDSZWCEQWJBZNGT-QZSFEZJJSA-N
XLogP1.66
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium 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

2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 59837550
trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 124562456
1-bromo-2-[(1R)-2,2-diethylcyclopropyl]-4-methoxybenzene
CID 58558467
(R)-(2-bromo-5-methoxyphenyl)-phenylmethanol
CID 124575991
disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 158350419
2-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)benzamide
CID 46447047
1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one
CID 60787106
2-(2-bromo-5-methoxyphenyl)-2-hydroxy-1-phenylethanone
CID 150726546
2-(2-bromo-5-methoxyphenyl)-2-cyclopropylacetic acid
CID 175669181
3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione
CID 141009493
4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
CID 81008924
3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid
CID 104708587

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium?
The IUPAC name of cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium (CID 140673735) is cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium?
The canonical SMILES for cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium is COc1ccc(Br)c([C@@H]2C[C@@]2(CO)C(=O)[O-])c1.C[C@@H]([NH3+])c1ccccc1.
What is the InChIKey of cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium?
The InChIKey is DSZWCEQWJBZNGT-QZSFEZJJSA-N. The full InChI is InChI=1S/C12H13BrO4.C8H11N/c1-17-7-2-3-10(13)8(4-7)9-5-12(9,6-14)11(15)16;1-7(9)8-5-3-2-4-6-8/h2-4,9,14H,5-6H2,1H3,(H,15,16);2-7H,9H2,1H3/t9-,12-;7-/m01/s1.
What are the key properties of cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium?
cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium has a molecular weight of 422.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylate;[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 140673735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).