trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate

C17H19BrO5 — CID 135067718

IUPACtrans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C(=O)c2ccccc2Br)[C@@H](C)C1
InChIInChI=1S/C17H19BrO5/c1-10-8-17(15(20)22-2,16(21)23-3)9-12(10)14(19)11-6-4-5-7-13(11)18/h4-7,10,12H,8-9H2,1-3H3/t10-,12-/m0/s1
InChIKeyQGJKRJUVQRXCNU-JQWIXIFHSA-N
MW383.24 g/mol
LogP3.01
Rot. Bonds4

About trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate

trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate (PubChem CID 135067718) has the molecular formula C17H19BrO5 and a molecular weight of 383.24 g/mol. Its IUPAC name is trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate
PubChem CID135067718
Molecular FormulaC17H19BrO5
Molecular Weight383.24 g/mol
Exact Mass382.04
IUPAC Nametrans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C(=O)c2ccccc2Br)[C@@H](C)C1
InChIInChI=1S/C17H19BrO5/c1-10-8-17(15(20)22-2,16(21)23-3)9-12(10)14(19)11-6-4-5-7-13(11)18/h4-7,10,12H,8-9H2,1-3H3/t10-,12-/m0/s1
InChIKeyQGJKRJUVQRXCNU-JQWIXIFHSA-N
XLogP3.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate (CID 135067718) is trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](C(=O)c2ccccc2Br)[C@@H](C)C1.
What is the InChIKey of trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is QGJKRJUVQRXCNU-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H19BrO5/c1-10-8-17(15(20)22-2,16(21)23-3)9-12(10)14(19)11-6-4-5-7-13(11)18/h4-7,10,12H,8-9H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate?
trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 383.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135067718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).