methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate

C17H24BrNO2 — CID 126747507

IUPACmethyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate
SMILESCOC(=O)C(c1ccccc1Br)C(C)N(C)C1CCCC1
InChIInChI=1S/C17H24BrNO2/c1-12(19(2)13-8-4-5-9-13)16(17(20)21-3)14-10-6-7-11-15(14)18/h6-7,10-13,16H,4-5,8-9H2,1-3H3
InChIKeyLYOFIHPYQBBJBO-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.97
Rot. Bonds5

About methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate

methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate (PubChem CID 126747507) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate
PubChem CID126747507
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Namemethyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate
SMILESCOC(=O)C(c1ccccc1Br)C(C)N(C)C1CCCC1
InChIInChI=1S/C17H24BrNO2/c1-12(19(2)13-8-4-5-9-13)16(17(20)21-3)14-10-6-7-11-15(14)18/h6-7,10-13,16H,4-5,8-9H2,1-3H3
InChIKeyLYOFIHPYQBBJBO-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate
CID 114605730
2-[1-(2-bromophenyl)ethyl-cyclopentylamino]acetic acid
CID 65058930
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CID 116860558
methyl 2-[cyclopropyl(methyl)amino]-2-phenylacetate
CID 116857387
methyl N-(2-bromophenyl)-N-cyclobutylcarbamate
CID 150065515
2-amino-N-[1-(2-bromophenyl)ethyl]cyclopentane-1-carboxamide
CID 64823134
3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one
CID 141224766
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate
CID 117244222
4-bromo-2-[1-[cyclopentyl(methyl)amino]ethyl]phenol
CID 82974436
1-(2-bromophenyl)-N'-cycloheptyl-N,N'-dimethylpropane-1,3-diamine
CID 63495491
2-[cyclohexyl(methyl)amino]-2-(2-methoxyphenyl)ethanethioamide
CID 84749272

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate?
The IUPAC name of methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate (CID 126747507) is methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate.
What is the SMILES notation for methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate?
The canonical SMILES for methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate is COC(=O)C(c1ccccc1Br)C(C)N(C)C1CCCC1.
What is the InChIKey of methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate?
The InChIKey is LYOFIHPYQBBJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-12(19(2)13-8-4-5-9-13)16(17(20)21-3)14-10-6-7-11-15(14)18/h6-7,10-13,16H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate?
methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate has a molecular weight of 354.29 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromophenyl)-3-[cyclopentyl(methyl)amino]butanoate is sourced from PubChem (CID 126747507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).