methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate

C15H21NO4 — CID 117447945

IUPACmethyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(O)c(C2(CN)CCCC2)c1
InChIInChI=1S/C15H21NO4/c1-19-12-8-10(14(18)20-2)7-11(13(12)17)15(9-16)5-3-4-6-15/h7-8,17H,3-6,9,16H2,1-2H3
InChIKeyMEPHUCAIIQXYQL-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.96
Rot. Bonds4

About methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate

methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate (PubChem CID 117447945) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate
PubChem CID117447945
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(O)c(C2(CN)CCCC2)c1
InChIInChI=1S/C15H21NO4/c1-19-12-8-10(14(18)20-2)7-11(13(12)17)15(9-16)5-3-4-6-15/h7-8,17H,3-6,9,16H2,1-2H3
InChIKeyMEPHUCAIIQXYQL-UHFFFAOYSA-N
XLogP1.96
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
CID 117440938
2-[1-(aminomethyl)cyclohexyl]-6-methoxy-4-propan-2-ylphenol
CID 117444900
2-[1-(aminomethyl)cyclopropyl]-4-ethyl-6-methoxyphenol
CID 117316384
4-[1-(aminomethyl)cyclobutyl]-6-methoxy-2,3-dimethylphenol
CID 117343193
2-[1-(aminomethyl)cyclohexyl]-4-hydroxy-5-methoxybenzaldehyde
CID 117413127
6-[1-(aminomethyl)cyclohexyl]-2,3-dimethoxyphenol
CID 117417803
6-[1-(aminomethyl)cyclopentyl]-3-methoxy-2-methylphenol
CID 117342791
2-[1-(aminomethyl)cyclopentyl]-5-chloro-4-methoxyphenol
CID 117392957
2-[1-(aminomethyl)cyclohexyl]-4-methoxy-5-methylphenol
CID 117377399
2-[1-(2,3-dimethoxy-5-methoxycarbonylphenyl)cyclopropyl]acetic acid
CID 117474721
methyl 4-hydroxy-3-iodo-5-methoxybenzoate
CID 53426739
[1-(2,5-dimethoxy-4-methylphenyl)cyclopentyl]methanamine
CID 82499041

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate?
The IUPAC name of methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate (CID 117447945) is methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate?
The canonical SMILES for methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate is COC(=O)c1cc(OC)c(O)c(C2(CN)CCCC2)c1.
What is the InChIKey of methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate?
The InChIKey is MEPHUCAIIQXYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-12-8-10(14(18)20-2)7-11(13(12)17)15(9-16)5-3-4-6-15/h7-8,17H,3-6,9,16H2,1-2H3.
What are the key properties of methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate?
methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate has a molecular weight of 279.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 117447945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).