3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one

C8H10BrNO2 — CID 130691830

IUPAC3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one
SMILESO=C(C#CBr)N1CCC(CO)C1
InChIInChI=1S/C8H10BrNO2/c9-3-1-8(12)10-4-2-7(5-10)6-11/h7,11H,2,4-6H2
InChIKeyGAYLWALEKUVXPE-UHFFFAOYSA-N
MW232.08 g/mol
LogP0.18
Rot. Bonds1

About 3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one

3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one (PubChem CID 130691830) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is 3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one
PubChem CID130691830
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Name3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one
SMILESO=C(C#CBr)N1CCC(CO)C1
InChIInChI=1S/C8H10BrNO2/c9-3-1-8(12)10-4-2-7(5-10)6-11/h7,11H,2,4-6H2
InChIKeyGAYLWALEKUVXPE-UHFFFAOYSA-N
XLogP0.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 107989683
1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one
CID 127015121
4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129393375
cyclopent-3-en-1-yl-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 129371278
3-chloro-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 112624806
2-[1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
CID 112626827
3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one
CID 127011788
(2-aminocyclopentyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112624969
2-ethyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 62371308
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 129394437
(3R)-3-(hydroxymethyl)-N-methoxypyrrolidine-1-carboxamide
CID 130668438
2-hydroxyethyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 112629389

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one (CID 130691830) is 3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one is O=C(C#CBr)N1CCC(CO)C1.
What is the InChIKey of 3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one?
The InChIKey is GAYLWALEKUVXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2/c9-3-1-8(12)10-4-2-7(5-10)6-11/h7,11H,2,4-6H2.
What are the key properties of 3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one?
3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one has a molecular weight of 232.08 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 130691830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).