propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate

C16H20F3NO3S — CID 10109311

IUPACpropan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C16H20F3NO3S/c1-9(2)23-16(21)20-6-12(24)4-11(20)8-22-7-10-3-14(18)15(19)5-13(10)17/h3,5,9,11-12,24H,4,6-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyFLIJVQXHLWMTDC-NWDGAFQWSA-N
MW363.40 g/mol
LogP3.54
Rot. Bonds5

About propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate

propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 10109311) has the molecular formula C16H20F3NO3S and a molecular weight of 363.40 g/mol. Its IUPAC name is propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
PubChem CID10109311
Molecular FormulaC16H20F3NO3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC Namepropan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C16H20F3NO3S/c1-9(2)23-16(21)20-6-12(24)4-11(20)8-22-7-10-3-14(18)15(19)5-13(10)17/h3,5,9,11-12,24H,4,6-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyFLIJVQXHLWMTDC-NWDGAFQWSA-N
XLogP3.54
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate (CID 10109311) is propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate is CC(C)OC(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is FLIJVQXHLWMTDC-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H20F3NO3S/c1-9(2)23-16(21)20-6-12(24)4-11(20)8-22-7-10-3-14(18)15(19)5-13(10)17/h3,5,9,11-12,24H,4,6-8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 363.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10109311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).