ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate

C11H12BrNO3 — CID 122623762

IUPACethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate
SMILESCCOC(=O)[C@]1(O)CCc2cc(Br)cnc21
InChIInChI=1S/C11H12BrNO3/c1-2-16-10(14)11(15)4-3-7-5-8(12)6-13-9(7)11/h5-6,15H,2-4H2,1H3/t11-/m0/s1
InChIKeyCVZRVZAALBWUAI-NSHDSACASA-N
MW286.12 g/mol
LogP1.54
Rot. Bonds2

About ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate

ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate (PubChem CID 122623762) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate
PubChem CID122623762
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Nameethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate
SMILESCCOC(=O)[C@]1(O)CCc2cc(Br)cnc21
InChIInChI=1S/C11H12BrNO3/c1-2-16-10(14)11(15)4-3-7-5-8(12)6-13-9(7)11/h5-6,15H,2-4H2,1H3/t11-/m0/s1
InChIKeyCVZRVZAALBWUAI-NSHDSACASA-N
XLogP1.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate?
The IUPAC name of ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate (CID 122623762) is ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate?
The canonical SMILES for ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate is CCOC(=O)[C@]1(O)CCc2cc(Br)cnc21.
What is the InChIKey of ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate?
The InChIKey is CVZRVZAALBWUAI-NSHDSACASA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-2-16-10(14)11(15)4-3-7-5-8(12)6-13-9(7)11/h5-6,15H,2-4H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate?
ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate has a molecular weight of 286.12 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate is sourced from PubChem (CID 122623762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).