ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate

C17H20F2O4S — CID 58328447

IUPACethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20F2O4S/c1-3-23-17(20)14(8-11-9-15(18)16(19)10-11)12-4-6-13(7-5-12)24(2,21)22/h4-8,11,15-16H,3,9-10H2,1-2H3/b14-8+/t11?,15-,16+
InChIKeySWTYCSIBDULQKJ-RBOSQXIYSA-N
MW358.41 g/mol
LogP3.12
Rot. Bonds5

About ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate

ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate (PubChem CID 58328447) has the molecular formula C17H20F2O4S and a molecular weight of 358.41 g/mol. Its IUPAC name is ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate
PubChem CID58328447
Molecular FormulaC17H20F2O4S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Nameethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20F2O4S/c1-3-23-17(20)14(8-11-9-15(18)16(19)10-11)12-4-6-13(7-5-12)24(2,21)22/h4-8,11,15-16H,3,9-10H2,1-2H3/b14-8+/t11?,15-,16+
InChIKeySWTYCSIBDULQKJ-RBOSQXIYSA-N
XLogP3.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate (CID 58328447) is ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate is CCOC(=O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate?
The InChIKey is SWTYCSIBDULQKJ-RBOSQXIYSA-N. The full InChI is InChI=1S/C17H20F2O4S/c1-3-23-17(20)14(8-11-9-15(18)16(19)10-11)12-4-6-13(7-5-12)24(2,21)22/h4-8,11,15-16H,3,9-10H2,1-2H3/b14-8+/t11?,15-,16+.
What are the key properties of ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate?
ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate has a molecular weight of 358.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 58328447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).