1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone

C9H14BrNO2 — CID 163737120

IUPAC1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone
SMILESC=C(O)C(Br)[C@H]1CCCN1C(C)=O
InChIInChI=1S/C9H14BrNO2/c1-6(12)9(10)8-4-3-5-11(8)7(2)13/h8-9,12H,1,3-5H2,2H3/t8-,9?/m1/s1
InChIKeyLEOYLZUWOOEFNJ-VEDVMXKPSA-N
MW248.12 g/mol
LogP1.83
Rot. Bonds2

About 1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone

1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone (PubChem CID 163737120) has the molecular formula C9H14BrNO2 and a molecular weight of 248.12 g/mol. Its IUPAC name is 1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone
PubChem CID163737120
Molecular FormulaC9H14BrNO2
Molecular Weight248.12 g/mol
Exact Mass247.02
IUPAC Name1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone
SMILESC=C(O)C(Br)[C@H]1CCCN1C(C)=O
InChIInChI=1S/C9H14BrNO2/c1-6(12)9(10)8-4-3-5-11(8)7(2)13/h8-9,12H,1,3-5H2,2H3/t8-,9?/m1/s1
InChIKeyLEOYLZUWOOEFNJ-VEDVMXKPSA-N
XLogP1.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(dimethoxymethyl)piperidin-1-yl]ethanone
CID 102032429
1-(2-propan-2-ylazetidin-1-yl)ethanone
CID 131133539
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
(2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid
CID 91422075
1-[2-[2-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 119434406
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
methylcyclobutane;2-methylprop-2-enoic acid
CID 68582164
1-[2-[2-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119434405
2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
1-acetylpiperidine-2-carboxylic acid;ethane
CID 144674830
1-(2-hydroxypiperidin-1-yl)ethanone
CID 70448488
1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone (CID 163737120) is 1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone is C=C(O)C(Br)[C@H]1CCCN1C(C)=O.
What is the InChIKey of 1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LEOYLZUWOOEFNJ-VEDVMXKPSA-N. The full InChI is InChI=1S/C9H14BrNO2/c1-6(12)9(10)8-4-3-5-11(8)7(2)13/h8-9,12H,1,3-5H2,2H3/t8-,9?/m1/s1.
What are the key properties of 1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone?
1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone has a molecular weight of 248.12 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1-bromo-2-hydroxyprop-2-enyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 163737120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).