ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate

C16H19NO3 — CID 67319946

IUPACethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(CO)cc(C2(C#N)CCCC2)c1
InChIInChI=1S/C16H19NO3/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,2-6,10H2,1H3
InChIKeyRSZROQAPQQANLW-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.69
Rot. Bonds4

About ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate

ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate (PubChem CID 67319946) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate
PubChem CID67319946
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(CO)cc(C2(C#N)CCCC2)c1
InChIInChI=1S/C16H19NO3/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,2-6,10H2,1H3
InChIKeyRSZROQAPQQANLW-UHFFFAOYSA-N
XLogP2.69
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[1-(aminomethyl)cyclopentyl]-5-(hydroxymethyl)benzoate
CID 67319676
ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate
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CID 23255595
ethyl 3-(dipropylcarbamoyl)-5-(hydroxymethyl)benzoate
CID 21086103
diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
CID 55436854
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
CID 134642218
ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220
ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate
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ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate
CID 60584377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate (CID 67319946) is ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate is CCOC(=O)c1cc(CO)cc(C2(C#N)CCCC2)c1.
What is the InChIKey of ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate?
The InChIKey is RSZROQAPQQANLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/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,2-6,10H2,1H3.
What are the key properties of ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate?
ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate has a molecular weight of 273.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-cyanocyclopentyl)-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 67319946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).