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

C17H22F3NO3S — CID 10156430

IUPACbutyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C17H22F3NO3S/c1-2-3-4-24-17(22)21-8-13(25)6-12(21)10-23-9-11-5-15(19)16(20)7-14(11)18/h5,7,12-13,25H,2-4,6,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyGZDRJFWCOUAROJ-QWHCGFSZSA-N
MW377.43 g/mol
LogP3.93
Rot. Bonds7

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

butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 10156430) has the molecular formula C17H22F3NO3S and a molecular weight of 377.43 g/mol. Its IUPAC name is butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
PubChem CID10156430
Molecular FormulaC17H22F3NO3S
Molecular Weight377.43 g/mol
Exact Mass377.13
IUPAC Namebutyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C17H22F3NO3S/c1-2-3-4-24-17(22)21-8-13(25)6-12(21)10-23-9-11-5-15(19)16(20)7-14(11)18/h5,7,12-13,25H,2-4,6,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyGZDRJFWCOUAROJ-QWHCGFSZSA-N
XLogP3.93
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate (CID 10156430) is butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is GZDRJFWCOUAROJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22F3NO3S/c1-2-3-4-24-17(22)21-8-13(25)6-12(21)10-23-9-11-5-15(19)16(20)7-14(11)18/h5,7,12-13,25H,2-4,6,8-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 377.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10156430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).