methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate

C18H27NO2 — CID 82351636

IUPACmethyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate
SMILESCOC(=O)CC(Cc1cc(C)ccc1C)NC1CCCC1
InChIInChI=1S/C18H27NO2/c1-13-8-9-14(2)15(10-13)11-17(12-18(20)21-3)19-16-6-4-5-7-16/h8-10,16-17,19H,4-7,11-12H2,1-3H3
InChIKeyAYOOWQYHQHQCIA-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.31
Rot. Bonds6

About methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate

methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate (PubChem CID 82351636) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate
PubChem CID82351636
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate
SMILESCOC(=O)CC(Cc1cc(C)ccc1C)NC1CCCC1
InChIInChI=1S/C18H27NO2/c1-13-8-9-14(2)15(10-13)11-17(12-18(20)21-3)19-16-6-4-5-7-16/h8-10,16-17,19H,4-7,11-12H2,1-3H3
InChIKeyAYOOWQYHQHQCIA-UHFFFAOYSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid
CID 82351068
methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
CID 82351628
methyl 3-(cycloheptylamino)-4-phenylbutanoate
CID 82351188
methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate
CID 82351544
methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 82349605
methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate
CID 82351345
1-cyclobutyl-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 62539513
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
CID 82351927
1-cyclohexyl-2-(2,5-dimethylphenyl)ethanone
CID 61482005
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate
CID 82349658

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate?
The IUPAC name of methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate (CID 82351636) is methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate.
What is the SMILES notation for methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate?
The canonical SMILES for methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate is COC(=O)CC(Cc1cc(C)ccc1C)NC1CCCC1.
What is the InChIKey of methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate?
The InChIKey is AYOOWQYHQHQCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-8-9-14(2)15(10-13)11-17(12-18(20)21-3)19-16-6-4-5-7-16/h8-10,16-17,19H,4-7,11-12H2,1-3H3.
What are the key properties of methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate?
methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate has a molecular weight of 289.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate is sourced from PubChem (CID 82351636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).