[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate

C7H11BrO3 — CID 11470107

IUPAC[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate
SMILESC[C@H](Br)C(=O)O[C@H]1CCOC1
InChIInChI=1S/C7H11BrO3/c1-5(8)7(9)11-6-2-3-10-4-6/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyRAWITPSOWHHJLN-WDSKDSINSA-N
MW223.07 g/mol
LogP1.10
Rot. Bonds2

About [(3S)-oxolan-3-yl] (2S)-2-bromopropanoate

[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate (PubChem CID 11470107) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (2S)-2-bromopropanoate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate
PubChem CID11470107
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Name[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate
SMILESC[C@H](Br)C(=O)O[C@H]1CCOC1
InChIInChI=1S/C7H11BrO3/c1-5(8)7(9)11-6-2-3-10-4-6/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyRAWITPSOWHHJLN-WDSKDSINSA-N
XLogP1.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2-oxooxolan-3-yl] 2-bromopropanoate
CID 162412795
Oxiran-2-ylmethyl 2-bromopropanoate
CID 13160119
(4-Acetyloxyoxolan-3-yl) 2-bromoacetate
CID 15745724
4-Acetoxytetrahydrofuran-3-yl 2-bromopropionate
CID 20078949
2-Tetrahydrofuranylmethyl 2-bromopropanoate
CID 23286429
3-Bromoacetoxy tetrahydrofuran
CID 54102816
3-Bromo-4-methoxyoxolan-2-one
CID 139845812
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 2-bromopropanoate
CID 166915638
3-Methoxybutyl 2-bromopropanoate
CID 225820
Methyl 2-bromo-3-(oxolan-3-yloxy)propanoate
CID 81091722
(2-Oxooxolan-3-yl) 2-bromopropanoate
CID 129964392

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] (2S)-2-bromopropanoate?
The IUPAC name of [(3S)-oxolan-3-yl] (2S)-2-bromopropanoate (CID 11470107) is [(3S)-oxolan-3-yl] (2S)-2-bromopropanoate.
What is the SMILES notation for [(3S)-oxolan-3-yl] (2S)-2-bromopropanoate?
The canonical SMILES for [(3S)-oxolan-3-yl] (2S)-2-bromopropanoate is C[C@H](Br)C(=O)O[C@H]1CCOC1.
What is the InChIKey of [(3S)-oxolan-3-yl] (2S)-2-bromopropanoate?
The InChIKey is RAWITPSOWHHJLN-WDSKDSINSA-N. The full InChI is InChI=1S/C7H11BrO3/c1-5(8)7(9)11-6-2-3-10-4-6/h5-6H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] (2S)-2-bromopropanoate?
[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate has a molecular weight of 223.07 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] (2S)-2-bromopropanoate is sourced from PubChem (CID 11470107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).