ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate

C12H14BrNO2 — CID 67755456

IUPACethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNc2c(Br)cccc2C1
InChIInChI=1S/C12H14BrNO2/c1-2-16-12(15)9-6-8-4-3-5-10(13)11(8)14-7-9/h3-5,9,14H,2,6-7H2,1H3/t9-/m0/s1
InChIKeyNGRAKTWXOUTFBO-VIFPVBQESA-N
MW284.15 g/mol
LogP2.60
Rot. Bonds2

About ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate

ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate (PubChem CID 67755456) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate
PubChem CID67755456
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Nameethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNc2c(Br)cccc2C1
InChIInChI=1S/C12H14BrNO2/c1-2-16-12(15)9-6-8-4-3-5-10(13)11(8)14-7-9/h3-5,9,14H,2,6-7H2,1H3/t9-/m0/s1
InChIKeyNGRAKTWXOUTFBO-VIFPVBQESA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate (CID 67755456) is ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate is CCOC(=O)[C@@H]1CNc2c(Br)cccc2C1.
What is the InChIKey of ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The InChIKey is NGRAKTWXOUTFBO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-2-16-12(15)9-6-8-4-3-5-10(13)11(8)14-7-9/h3-5,9,14H,2,6-7H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate?
ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate has a molecular weight of 284.15 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 67755456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).