[1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid

C15H20BrFN2O3 — CID 68780619

IUPAC[1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(COc2cnc(F)c(Br)c2)CC1
InChIInChI=1S/C15H20BrFN2O3/c1-14(2,3)12(19-13(20)21)15(4-5-15)8-22-9-6-10(16)11(17)18-7-9/h6-7,12,19H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyBYAMXGUUHIFWRL-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.82
Rot. Bonds5

About [1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid

[1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 68780619) has the molecular formula C15H20BrFN2O3 and a molecular weight of 375.24 g/mol. Its IUPAC name is [1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
PubChem CID68780619
Molecular FormulaC15H20BrFN2O3
Molecular Weight375.24 g/mol
Exact Mass374.06
IUPAC Name[1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(COc2cnc(F)c(Br)c2)CC1
InChIInChI=1S/C15H20BrFN2O3/c1-14(2,3)12(19-13(20)21)15(4-5-15)8-22-9-6-10(16)11(17)18-7-9/h6-7,12,19H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyBYAMXGUUHIFWRL-UHFFFAOYSA-N
XLogP3.82
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-3-pyridinyl)oxymethyl]-N-methylcyclopropan-1-amine;hydrochloride
CID 45266041
5-bromo-6-fluoro-3-(1-BOC-2-(S)-pyrrolidinylmethoxy)pyridine
CID 22872670
tert-butyl (2R)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 53967243
tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 57092332
tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate
CID 58548582
3-bromo-2-fluoro-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine
CID 67623926
[3-[(3-Bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamic acid
CID 67995437
[1-[(6-Fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid
CID 68530228
[1-[[5-(2,5-Difluorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid
CID 68530384
[1-[(5-Bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid
CID 68532356
[1-[(5-Bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-methylcarbamic acid
CID 68532361
[1-[(5-Bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid
CID 68780622

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid (CID 68780619) is [1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)C1(COc2cnc(F)c(Br)c2)CC1.
What is the InChIKey of [1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is BYAMXGUUHIFWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O3/c1-14(2,3)12(19-13(20)21)15(4-5-15)8-22-9-6-10(16)11(17)18-7-9/h6-7,12,19H,4-5,8H2,1-3H3,(H,20,21).
What are the key properties of [1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid?
[1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 375.24 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 68780619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).