trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid

C6H8Br2O2 — CID 737100

IUPACtrans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid
SMILESO=C(O)C1C[C@H](Br)[C@@H](Br)C1
InChIInChI=1S/C6H8Br2O2/c7-4-1-3(6(9)10)2-5(4)8/h3-5H,1-2H2,(H,9,10)/t4-,5-/m0/s1
InChIKeyASIZXNHIJAQVTG-WHFBIAKZSA-N
MW271.94 g/mol
LogP2.01
Rot. Bonds1

About trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid

trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid (PubChem CID 737100) has the molecular formula C6H8Br2O2 and a molecular weight of 271.94 g/mol. Its IUPAC name is trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid
PubChem CID737100
Molecular FormulaC6H8Br2O2
Molecular Weight271.94 g/mol
Exact Mass269.89
IUPAC Nametrans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid
SMILESO=C(O)C1C[C@H](Br)[C@@H](Br)C1
InChIInChI=1S/C6H8Br2O2/c7-4-1-3(6(9)10)2-5(4)8/h3-5H,1-2H2,(H,9,10)/t4-,5-/m0/s1
InChIKeyASIZXNHIJAQVTG-WHFBIAKZSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.94
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Bromocyclopentane-1-carboxylic acid
CID 13411841
3-Bromo-cyclopentanecarboxylic acid
CID 5053971
1-(Bromomethyl)cyclopentane-1-carboxylic acid
CID 85697701
2-(1,2-Dibromoethyl)cyclopropanecarboxylic acid
CID 12544679
2-[(1S,2S,3S)-2,3-dibromocyclopentyl]acetic acid
CID 138978025
2-[(1S,2R,3R)-2,3-dibromocyclopentyl]acetic acid
CID 138978026
2-Bromo-2-cyclopentylacetic acid
CID 13411842
2-Bromocyclopentane-1-carboxylic acid
CID 20228855
3-Bromo-4-methylhexanoic acid
CID 22471951
2-Bromo-4-methylhexanoic acid
CID 57022230
2-Bromo-3-methylhexanoic acid
CID 57149951
4-Bromo-3-methylhexanoic acid
CID 57168925

Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid (CID 737100) is trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid is O=C(O)C1C[C@H](Br)[C@@H](Br)C1.
What is the InChIKey of trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid?
The InChIKey is ASIZXNHIJAQVTG-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H8Br2O2/c7-4-1-3(6(9)10)2-5(4)8/h3-5H,1-2H2,(H,9,10)/t4-,5-/m0/s1.
What are the key properties of trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid?
trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid has a molecular weight of 271.94 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-3,4-dibromocyclopentane-1-carboxylic acid is sourced from PubChem (CID 737100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).