[(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid

C13H19BrN2O3 — CID 134249329

IUPAC[(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid
SMILESC[C@H](COc1ncccc1Br)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H19BrN2O3/c1-9(16(12(17)18)13(2,3)4)8-19-11-10(14)6-5-7-15-11/h5-7,9H,8H2,1-4H3,(H,17,18)/t9-/m1/s1
InChIKeyRCANQNDFTIXCKZ-SECBINFHSA-N
MW331.21 g/mol
LogP3.39
Rot. Bonds4

About [(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid

[(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid (PubChem CID 134249329) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is [(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid
PubChem CID134249329
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name[(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid
SMILESC[C@H](COc1ncccc1Br)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H19BrN2O3/c1-9(16(12(17)18)13(2,3)4)8-19-11-10(14)6-5-7-15-11/h5-7,9H,8H2,1-4H3,(H,17,18)/t9-/m1/s1
InChIKeyRCANQNDFTIXCKZ-SECBINFHSA-N
XLogP3.39
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid (CID 134249329) is [(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid is C[C@H](COc1ncccc1Br)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid?
The InChIKey is RCANQNDFTIXCKZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-9(16(12(17)18)13(2,3)4)8-19-11-10(14)6-5-7-15-11/h5-7,9H,8H2,1-4H3,(H,17,18)/t9-/m1/s1.
What are the key properties of [(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid?
[(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid has a molecular weight of 331.21 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-bromo-2-pyridinyl)oxy]propan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 134249329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).