[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid

C15H20BrFN2O3 — CID 68780622

IUPAC[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC1(COc2cnc(F)c(Br)c2)CC1)C(=O)O
InChIInChI=1S/C15H20BrFN2O3/c1-14(2,3)19(13(20)21)8-15(4-5-15)9-22-10-6-11(16)12(17)18-7-10/h6-7H,4-5,8-9H2,1-3H3,(H,20,21)
InChIKeyXVUQVFHLUMUCPD-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.92
Rot. Bonds5

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

[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid (PubChem CID 68780622) has the molecular formula C15H20BrFN2O3 and a molecular weight of 375.24 g/mol. Its IUPAC name is [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid
PubChem CID68780622
Molecular FormulaC15H20BrFN2O3
Molecular Weight375.24 g/mol
Exact Mass374.06
IUPAC Name[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC1(COc2cnc(F)c(Br)c2)CC1)C(=O)O
InChIInChI=1S/C15H20BrFN2O3/c1-14(2,3)19(13(20)21)8-15(4-5-15)9-22-10-6-11(16)12(17)18-7-10/h6-7H,4-5,8-9H2,1-3H3,(H,20,21)
InChIKeyXVUQVFHLUMUCPD-UHFFFAOYSA-N
XLogP3.92
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid (CID 68780622) is [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(CC1(COc2cnc(F)c(Br)c2)CC1)C(=O)O.
What is the InChIKey of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid?
The InChIKey is XVUQVFHLUMUCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O3/c1-14(2,3)19(13(20)21)8-15(4-5-15)9-22-10-6-11(16)12(17)18-7-10/h6-7H,4-5,8-9H2,1-3H3,(H,20,21).
What are the key properties of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid?
[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methyl-tert-butylcarbamic acid has a molecular weight of 375.24 g/mol, XLogP of 3.92, 5 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]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 68780622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).