ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate

C16H23NO3 — CID 67319676

IUPACethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(CO)cc(C2(CN)CCCC2)c1
InChIInChI=1S/C16H23NO3/c1-2-20-15(19)13-7-12(10-18)8-14(9-13)16(11-17)5-3-4-6-16/h7-9,18H,2-6,10-11,17H2,1H3
InChIKeyGHWNLFNQISBVIW-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.13
Rot. Bonds5

About ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate

ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate (PubChem CID 67319676) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate
PubChem CID67319676
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(CO)cc(C2(CN)CCCC2)c1
InChIInChI=1S/C16H23NO3/c1-2-20-15(19)13-7-12(10-18)8-14(9-13)16(11-17)5-3-4-6-16/h7-9,18H,2-6,10-11,17H2,1H3
InChIKeyGHWNLFNQISBVIW-UHFFFAOYSA-N
XLogP2.13
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate
CID 67319946
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
3-[1-(aminomethyl)cyclobutyl]-5-ethylphenol
CID 117293952
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
CID 23255595
ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate
CID 134641156
ethyl 3-(dipropylcarbamoyl)-5-(hydroxymethyl)benzoate
CID 21086103
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
CID 117440938
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
[1-(4-ethylphenyl)cyclopentyl]methanamine
CID 82491828
ethyl 3-iodo-5-methylbenzoate
CID 79018034
[1-(3-fluoro-5-methylphenyl)cyclopentyl]methanamine
CID 84779814

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate (CID 67319676) is ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate is CCOC(=O)c1cc(CO)cc(C2(CN)CCCC2)c1.
What is the InChIKey of ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate?
The InChIKey is GHWNLFNQISBVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-20-15(19)13-7-12(10-18)8-14(9-13)16(11-17)5-3-4-6-16/h7-9,18H,2-6,10-11,17H2,1H3.
What are the key properties of ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate?
ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate has a molecular weight of 277.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 67319676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).