(2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate

C12H23BrN3O4P — CID 150600884

IUPAC(2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate
SMILESO=P(ON1CCCC1)(ON1CCCC1)ON1CCCC1Br
InChIInChI=1S/C12H23BrN3O4P/c13-12-6-5-11-16(12)20-21(17,18-14-7-1-2-8-14)19-15-9-3-4-10-15/h12H,1-11H2
InChIKeyIRVUUFWFYNKKSD-UHFFFAOYSA-N
MW384.21 g/mol
LogP2.90
Rot. Bonds6

About (2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate

(2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate (PubChem CID 150600884) has the molecular formula C12H23BrN3O4P and a molecular weight of 384.21 g/mol. Its IUPAC name is (2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate.

Molecular Properties

Compound Name(2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate
PubChem CID150600884
Molecular FormulaC12H23BrN3O4P
Molecular Weight384.21 g/mol
Exact Mass383.06
IUPAC Name(2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate
SMILESO=P(ON1CCCC1)(ON1CCCC1)ON1CCCC1Br
InChIInChI=1S/C12H23BrN3O4P/c13-12-6-5-11-16(12)20-21(17,18-14-7-1-2-8-14)19-15-9-3-4-10-15/h12H,1-11H2
InChIKeyIRVUUFWFYNKKSD-UHFFFAOYSA-N
XLogP2.90
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate?
The IUPAC name of (2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate (CID 150600884) is (2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate.
What is the SMILES notation for (2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate?
The canonical SMILES for (2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate is O=P(ON1CCCC1)(ON1CCCC1)ON1CCCC1Br.
What is the InChIKey of (2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate?
The InChIKey is IRVUUFWFYNKKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN3O4P/c13-12-6-5-11-16(12)20-21(17,18-14-7-1-2-8-14)19-15-9-3-4-10-15/h12H,1-11H2.
What are the key properties of (2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate?
(2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate has a molecular weight of 384.21 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromopyrrolidin-1-yl) dipyrrolidin-1-yl phosphate is sourced from PubChem (CID 150600884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).