trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid

C10H15BrO4 — CID 927623

IUPACtrans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC1(C)[C@](Br)(C(=O)O)CC[C@]1(C)C(=O)O
InChIInChI=1S/C10H15BrO4/c1-8(2)9(3,6(12)13)4-5-10(8,11)7(14)15/h4-5H2,1-3H3,(H,12,13)(H,14,15)/t9-,10-/m1/s1
InChIKeyMSIQRDVANPFESF-NXEZZACHSA-N
MW279.13 g/mol
LogP2.12
Rot. Bonds2

About trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid

trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid (PubChem CID 927623) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid
PubChem CID927623
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Nametrans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC1(C)[C@](Br)(C(=O)O)CC[C@]1(C)C(=O)O
InChIInChI=1S/C10H15BrO4/c1-8(2)9(3,6(12)13)4-5-10(8,11)7(14)15/h4-5H2,1-3H3,(H,12,13)(H,14,15)/t9-,10-/m1/s1
InChIKeyMSIQRDVANPFESF-NXEZZACHSA-N
XLogP2.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,3R)-3-amino-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 99989227
3-amino-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 102568279
1,2,3,4-tetramethylcyclohexane-1,2,3,4-tetracarboxylic acid
CID 175458991
(1S)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 11805005
3-(cyclohexylcarbamoyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 4729444
trans-(1S,3R)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid
CID 170924192
(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid
CID 86313116
(1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
CID 7003716
3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 4729426
cis-(1S,2R)-1,2-dimethyl-4-oxocyclopentane-1,2-dicarboxylic acid
CID 67620806
(1S,3E)-3-(bromomethylidene)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 7140213
1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid
CID 90472881

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid?
The IUPAC name of trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid (CID 927623) is trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid.
What is the SMILES notation for trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid?
The canonical SMILES for trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid is CC1(C)[C@](Br)(C(=O)O)CC[C@]1(C)C(=O)O.
What is the InChIKey of trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid?
The InChIKey is MSIQRDVANPFESF-NXEZZACHSA-N. The full InChI is InChI=1S/C10H15BrO4/c1-8(2)9(3,6(12)13)4-5-10(8,11)7(14)15/h4-5H2,1-3H3,(H,12,13)(H,14,15)/t9-,10-/m1/s1.
What are the key properties of trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid?
trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid has a molecular weight of 279.13 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid is sourced from PubChem (CID 927623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).