[1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate

C12H16BrN3O2 — CID 118393461

IUPAC[1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCN1c1ncc(Br)cc1N
InChIInChI=1S/C12H16BrN3O2/c1-8(17)18-7-10-3-2-4-16(10)12-11(14)5-9(13)6-15-12/h5-6,10H,2-4,7,14H2,1H3
InChIKeyLKLGIRFOHLBUCM-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.96
Rot. Bonds3

About [1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate

[1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate (PubChem CID 118393461) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is [1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
PubChem CID118393461
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name[1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCN1c1ncc(Br)cc1N
InChIInChI=1S/C12H16BrN3O2/c1-8(17)18-7-10-3-2-4-16(10)12-11(14)5-9(13)6-15-12/h5-6,10H,2-4,7,14H2,1H3
InChIKeyLKLGIRFOHLBUCM-UHFFFAOYSA-N
XLogP1.96
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate (CID 118393461) is [1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate is CC(=O)OCC1CCCN1c1ncc(Br)cc1N.
What is the InChIKey of [1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate?
The InChIKey is LKLGIRFOHLBUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-8(17)18-7-10-3-2-4-16(10)12-11(14)5-9(13)6-15-12/h5-6,10H,2-4,7,14H2,1H3.
What are the key properties of [1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate?
[1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate has a molecular weight of 314.18 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 118393461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).