cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C17H22Br2O2 — CID 124767936

IUPACcis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H]([C@@H](Br)[C@@H](Br)c2ccccc2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H22Br2O2/c1-16(2)12(9-10-17(16,3)15(20)21)14(19)13(18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3,(H,20,21)/t12-,13+,14-,17-/m1/s1
InChIKeyIPAYRHXWIXEEOF-UMPJEAMMSA-N
MW418.17 g/mol
LogP5.41
Rot. Bonds4

About cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 124767936) has the molecular formula C17H22Br2O2 and a molecular weight of 418.17 g/mol. Its IUPAC name is cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID124767936
Molecular FormulaC17H22Br2O2
Molecular Weight418.17 g/mol
Exact Mass416.00
IUPAC Namecis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H]([C@@H](Br)[C@@H](Br)c2ccccc2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H22Br2O2/c1-16(2)12(9-10-17(16,3)15(20)21)14(19)13(18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3,(H,20,21)/t12-,13+,14-,17-/m1/s1
InChIKeyIPAYRHXWIXEEOF-UMPJEAMMSA-N
XLogP5.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.17
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 124767936) is cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@@H]([C@@H](Br)[C@@H](Br)c2ccccc2)CC[C@]1(C)C(=O)O.
What is the InChIKey of cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is IPAYRHXWIXEEOF-UMPJEAMMSA-N. The full InChI is InChI=1S/C17H22Br2O2/c1-16(2)12(9-10-17(16,3)15(20)21)14(19)13(18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3,(H,20,21)/t12-,13+,14-,17-/m1/s1.
What are the key properties of cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 418.17 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 124767936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).