cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate

C16H17ClO4 — CID 53247728

IUPACcis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(C(C)=O)CCC[C@H]1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO4/c1-10(18)16(15(20)21-2)9-3-4-13(16)14(19)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9H2,1-2H3/t13-,16+/m0/s1
InChIKeyXAFVTYCHBQDROF-XJKSGUPXSA-N
MW308.76 g/mol
LogP3.07
Rot. Bonds4

About cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate

cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate (PubChem CID 53247728) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate
PubChem CID53247728
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Namecis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(C(C)=O)CCC[C@H]1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO4/c1-10(18)16(15(20)21-2)9-3-4-13(16)14(19)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9H2,1-2H3/t13-,16+/m0/s1
InChIKeyXAFVTYCHBQDROF-XJKSGUPXSA-N
XLogP3.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate (CID 53247728) is cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate is COC(=O)[C@@]1(C(C)=O)CCC[C@H]1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate?
The InChIKey is XAFVTYCHBQDROF-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H17ClO4/c1-10(18)16(15(20)21-2)9-3-4-13(16)14(19)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate?
cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate has a molecular weight of 308.76 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 53247728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).