(3S)-3-bromopyrrolidin-2-one

C4H6BrNO — CID 86327805

IUPAC(3S)-3-bromopyrrolidin-2-one
SMILESO=C1NCC[C@@H]1Br
InChIInChI=1S/C4H6BrNO/c5-3-1-2-6-4(3)7/h3H,1-2H2,(H,6,7)/t3-/m0/s1
InChIKeyGVPDRYJFYUWXQK-VKHMYHEASA-N
MW164.00 g/mol
LogP0.27
Rot. Bonds

About (3S)-3-bromopyrrolidin-2-one

(3S)-3-bromopyrrolidin-2-one (PubChem CID 86327805) has the molecular formula C4H6BrNO and a molecular weight of 164.00 g/mol. Its IUPAC name is (3S)-3-bromopyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-bromopyrrolidin-2-one
PubChem CID86327805
Molecular FormulaC4H6BrNO
Molecular Weight164.00 g/mol
Exact Mass162.96
IUPAC Name(3S)-3-bromopyrrolidin-2-one
SMILESO=C1NCC[C@@H]1Br
InChIInChI=1S/C4H6BrNO/c5-3-1-2-6-4(3)7/h3H,1-2H2,(H,6,7)/t3-/m0/s1
InChIKeyGVPDRYJFYUWXQK-VKHMYHEASA-N
XLogP0.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.00
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromopyrrolidin-2-one?
The IUPAC name of (3S)-3-bromopyrrolidin-2-one (CID 86327805) is (3S)-3-bromopyrrolidin-2-one.
What is the SMILES notation for (3S)-3-bromopyrrolidin-2-one?
The canonical SMILES for (3S)-3-bromopyrrolidin-2-one is O=C1NCC[C@@H]1Br.
What is the InChIKey of (3S)-3-bromopyrrolidin-2-one?
The InChIKey is GVPDRYJFYUWXQK-VKHMYHEASA-N. The full InChI is InChI=1S/C4H6BrNO/c5-3-1-2-6-4(3)7/h3H,1-2H2,(H,6,7)/t3-/m0/s1.
What are the key properties of (3S)-3-bromopyrrolidin-2-one?
(3S)-3-bromopyrrolidin-2-one has a molecular weight of 164.00 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromopyrrolidin-2-one is sourced from PubChem (CID 86327805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).