ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate

C17H21BrO4 — CID 58545473

IUPACethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate
SMILESCCOC(=O)C1(OC(=O)Cc2cc(Br)ccc2C)CCCC1
InChIInChI=1S/C17H21BrO4/c1-3-21-16(20)17(8-4-5-9-17)22-15(19)11-13-10-14(18)7-6-12(13)2/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyLRNVLRGJKXSQRR-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.72
Rot. Bonds5

About ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate

ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate (PubChem CID 58545473) has the molecular formula C17H21BrO4 and a molecular weight of 369.26 g/mol. Its IUPAC name is ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate
PubChem CID58545473
Molecular FormulaC17H21BrO4
Molecular Weight369.26 g/mol
Exact Mass368.06
IUPAC Nameethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate
SMILESCCOC(=O)C1(OC(=O)Cc2cc(Br)ccc2C)CCCC1
InChIInChI=1S/C17H21BrO4/c1-3-21-16(20)17(8-4-5-9-17)22-15(19)11-13-10-14(18)7-6-12(13)2/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyLRNVLRGJKXSQRR-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate (CID 58545473) is ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate is CCOC(=O)C1(OC(=O)Cc2cc(Br)ccc2C)CCCC1.
What is the InChIKey of ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate?
The InChIKey is LRNVLRGJKXSQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO4/c1-3-21-16(20)17(8-4-5-9-17)22-15(19)11-13-10-14(18)7-6-12(13)2/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate?
ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate has a molecular weight of 369.26 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(5-bromo-2-methylphenyl)acetyl]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 58545473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).