(3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid

C8H10Br4O2 — CID 70508572

IUPAC(3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)[C@@H]1[C@@H](Br)C(Br)(Br)Br
InChIInChI=1S/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4?,5-/m1/s1
InChIKeyVSBCUTLTLUSECJ-MCZAYYIJSA-N
MW457.78 g/mol
LogP3.95
Rot. Bonds2

About (3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid

(3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid (PubChem CID 70508572) has the molecular formula C8H10Br4O2 and a molecular weight of 457.78 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid
PubChem CID70508572
Molecular FormulaC8H10Br4O2
Molecular Weight457.78 g/mol
Exact Mass453.74
IUPAC Name(3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)[C@@H]1[C@@H](Br)C(Br)(Br)Br
InChIInChI=1S/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4?,5-/m1/s1
InChIKeyVSBCUTLTLUSECJ-MCZAYYIJSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.78
LogP ≤ 53.95
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

2,2-Dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid
CID 12874357
2,2-Dibromo-3,3-dimethylcyclopropanecarboxylic acid
CID 15594994
(1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid
CID 12874364
3-(1,2-Dibromo-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 20552239
3-(1,2-Dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 20552247
3-(1,2-Dibromo-2,2-difluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 20552249
trans-(1R,3R)-3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22809576
cis-(1R,3S)-3-(1,2-dibromo-2,2-difluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22809579
trans-(1R,3R)-3-(1,2-dibromo-2,2-difluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22809582
trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22809583
cis-(1R,3S)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22812346
cis-(1R,3S)-3-(1,2-dibromo-2-chloro-2-fluoroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57012481

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid (CID 70508572) is (3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)[C@@H]1[C@@H](Br)C(Br)(Br)Br.
What is the InChIKey of (3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid?
The InChIKey is VSBCUTLTLUSECJ-MCZAYYIJSA-N. The full InChI is InChI=1S/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4?,5-/m1/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid?
(3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid has a molecular weight of 457.78 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70508572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).