[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid

C11H12BrFN2O3 — CID 68532361

IUPAC[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1(COc2cnc(F)c(Br)c2)CC1
InChIInChI=1S/C11H12BrFN2O3/c1-15(10(16)17)11(2-3-11)6-18-7-4-8(12)9(13)14-5-7/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyGPTLHJYEVFSQSZ-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.50
Rot. Bonds4

About [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid

[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid (PubChem CID 68532361) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid
PubChem CID68532361
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Name[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1(COc2cnc(F)c(Br)c2)CC1
InChIInChI=1S/C11H12BrFN2O3/c1-15(10(16)17)11(2-3-11)6-18-7-4-8(12)9(13)14-5-7/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyGPTLHJYEVFSQSZ-UHFFFAOYSA-N
XLogP2.50
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-Bromo-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 11288721
5-[(r)-2-Dimethylamino-1-propyloxy]-2-chloro-3-bromo pyridine
CID 9814622
(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-N,N-dimethylpropan-2-amine
CID 12112024
2-((5-bromopyridin-3-yl)oxy)-N,N-dimethylethanamine
CID 22607746
3-Bromo-5-(propan-2-yloxy)pyridine
CID 10584808
2-[(5-bromo-3-pyridinyl)oxy]-N-ethyl-N-methylethanamine
CID 44302423
2-[(6-bromo-3-pyridinyl)oxy]-N-ethyl-N-methylethanamine
CID 44302527
2-[(5-bromo-6-chloro-3-pyridinyl)oxy]-N,N-dimethylethanamine
CID 44341011
1-[(5-bromo-3-pyridinyl)oxymethyl]-N,N-dimethylcyclopropan-1-amine;hydrochloride
CID 45263712
1-[(5-bromo-6-chloro-3-pyridinyl)oxymethyl]-N,N-dimethylcyclopropan-1-amine;hydrochloride
CID 45263713
1-[(6-bromo-3-pyridinyl)oxymethyl]-N,N-dimethylcyclopropan-1-amine;hydrochloride
CID 45263717
1-[(6-bromo-3-pyridinyl)oxymethyl]-N-methylcyclopropan-1-amine;hydrochloride
CID 45265980

Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid?
The IUPAC name of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid (CID 68532361) is [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid.
What is the SMILES notation for [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid?
The canonical SMILES for [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid is CN(C(=O)O)C1(COc2cnc(F)c(Br)c2)CC1.
What is the InChIKey of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid?
The InChIKey is GPTLHJYEVFSQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-15(10(16)17)11(2-3-11)6-18-7-4-8(12)9(13)14-5-7/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid?
[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid has a molecular weight of 319.13 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid is sourced from PubChem (CID 68532361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).