trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate

C16H18O3 — CID 11043442

IUPACtrans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate
SMILESC=C1CC[C@@H](c2ccccc2)[C@@]1(C(C)=O)C(=O)OC
InChIInChI=1S/C16H18O3/c1-11-9-10-14(13-7-5-4-6-8-13)16(11,12(2)17)15(18)19-3/h4-8,14H,1,9-10H2,2-3H3/t14-,16+/m0/s1
InChIKeyVPSHAKPXSIDZRL-GOEBONIOSA-N
MW258.32 g/mol
LogP2.87
Rot. Bonds3

About trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate

trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate (PubChem CID 11043442) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate
PubChem CID11043442
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Nametrans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate
SMILESC=C1CC[C@@H](c2ccccc2)[C@@]1(C(C)=O)C(=O)OC
InChIInChI=1S/C16H18O3/c1-11-9-10-14(13-7-5-4-6-8-13)16(11,12(2)17)15(18)19-3/h4-8,14H,1,9-10H2,2-3H3/t14-,16+/m0/s1
InChIKeyVPSHAKPXSIDZRL-GOEBONIOSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate 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

Ethyl alpha-benzylacetoacetate
CID 246929
Methyl p-tert-butylphenylacetate
CID 605629
Loxoprofen Sodium
CID 23663407
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl acetylphenylacetate
CID 95389
Benzeneacetic acid, alpha-formyl-, methyl ester
CID 110729
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
6-(3-isopropylphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 10471727
6-Cyclopentyl-6-[2-(4-isopropylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16076105

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate (CID 11043442) is trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate is C=C1CC[C@@H](c2ccccc2)[C@@]1(C(C)=O)C(=O)OC.
What is the InChIKey of trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate?
The InChIKey is VPSHAKPXSIDZRL-GOEBONIOSA-N. The full InChI is InChI=1S/C16H18O3/c1-11-9-10-14(13-7-5-4-6-8-13)16(11,12(2)17)15(18)19-3/h4-8,14H,1,9-10H2,2-3H3/t14-,16+/m0/s1.
What are the key properties of trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate?
trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 11043442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).