4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid

C15H20BrNO3 — CID 70982712

IUPAC4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid
SMILESCOC[C@H](c1ccc(Br)cn1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO3/c1-20-9-13(14-7-6-12(16)8-17-14)10-2-4-11(5-3-10)15(18)19/h6-8,10-11,13H,2-5,9H2,1H3,(H,18,19)/t10?,11?,13-/m0/s1
InChIKeyRKEDTDVJHORGKS-XIVSLSHWSA-N
MW342.23 g/mol
LogP3.47
Rot. Bonds5

About 4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid

4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 70982712) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid
PubChem CID70982712
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid
SMILESCOC[C@H](c1ccc(Br)cn1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO3/c1-20-9-13(14-7-6-12(16)8-17-14)10-2-4-11(5-3-10)15(18)19/h6-8,10-11,13H,2-5,9H2,1H3,(H,18,19)/t10?,11?,13-/m0/s1
InChIKeyRKEDTDVJHORGKS-XIVSLSHWSA-N
XLogP3.47
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[(5-bromo-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 118092598
2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 70983203
2-[1-(5-bromo-2-pyridinyl)ethoxy]acetic acid
CID 175512349
4-[(5-bromopyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 62958596
(R)-(5-bromo-2-pyridinyl)-cyclopropylmethanamine;hydrochloride
CID 171203241
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
5-bromo-N-(2-bromo-3-methoxypropyl)pyridine-2-carboxamide
CID 114309929
(5-bromo-2-pyridinyl)-(3,5-dimethylcyclohexyl)methanamine
CID 113398353
(1S)-1-(5-bromo-2-pyridinyl)-2-cyclopropylethanamine
CID 131118486
(2R)-2-(5-bromo-2-pyridinyl)-2-cyanoacetic acid
CID 86339070
methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
CID 58577910
trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 95401107

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid (CID 70982712) is 4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid is COC[C@H](c1ccc(Br)cn1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is RKEDTDVJHORGKS-XIVSLSHWSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-20-9-13(14-7-6-12(16)8-17-14)10-2-4-11(5-3-10)15(18)19/h6-8,10-11,13H,2-5,9H2,1H3,(H,18,19)/t10?,11?,13-/m0/s1.
What are the key properties of 4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid?
4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 342.23 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(5-bromo-2-pyridinyl)-2-methoxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70982712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).