(2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one

C7H11BrO2 — CID 124710732

IUPAC(2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one
SMILESC[C@H](Br)C(=O)[C@@H]1CCOC1
InChIInChI=1S/C7H11BrO2/c1-5(8)7(9)6-2-3-10-4-6/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyYLFMZSUTWBEEQN-NTSWFWBYSA-N
MW207.07 g/mol
LogP1.38
Rot. Bonds2

About (2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one

(2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one (PubChem CID 124710732) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one
PubChem CID124710732
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one
SMILESC[C@H](Br)C(=O)[C@@H]1CCOC1
InChIInChI=1S/C7H11BrO2/c1-5(8)7(9)6-2-3-10-4-6/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyYLFMZSUTWBEEQN-NTSWFWBYSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-1-(oxan-4-yl)propan-1-one
CID 124710704
2-bromo-1-(oxan-4-yl)propan-1-one
CID 119056821
2-methyl-1-[(3S)-oxolan-3-yl]propan-1-one
CID 58423021
2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one
CID 116548922
2-(azetidin-3-yl)-1-(oxolan-3-yl)propan-1-one
CID 116680683
2-amino-3-methyl-1-(oxolan-3-yl)pentan-1-one
CID 116552686
3-(ethylamino)-2-methyl-1-(oxolan-3-yl)propan-1-one
CID 116565198
3-methyl-1-(oxolan-3-yl)pentan-1-one
CID 65330399
N-(3-bromobutyl)oxolane-3-carboxamide
CID 114312616
[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate
CID 11470107
1-(oxolan-3-yl)-2-pyridin-4-ylpropan-1-one
CID 66469229
2-cyclopropyl-1-(oxan-3-yl)propan-1-one
CID 107138628

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one?
The IUPAC name of (2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one (CID 124710732) is (2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one.
What is the SMILES notation for (2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one?
The canonical SMILES for (2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one is C[C@H](Br)C(=O)[C@@H]1CCOC1.
What is the InChIKey of (2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one?
The InChIKey is YLFMZSUTWBEEQN-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-5(8)7(9)6-2-3-10-4-6/h5-6H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one?
(2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one has a molecular weight of 207.07 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one is sourced from PubChem (CID 124710732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).