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

C13H14F3NO3S — CID 23519858

IUPAC(2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3NO3S/c14-10-3-12(16)11(15)1-7(10)5-20-6-8-2-9(21)4-17(8)13(18)19/h1,3,8-9,21H,2,4-6H2,(H,18,19)/t8-,9+/m0/s1
InChIKeyBVVGPVNOONJVFD-DTWKUNHWSA-N
MW321.32 g/mol
LogP2.67
Rot. Bonds4

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

(2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 23519858) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID23519858
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name(2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3NO3S/c14-10-3-12(16)11(15)1-7(10)5-20-6-8-2-9(21)4-17(8)13(18)19/h1,3,8-9,21H,2,4-6H2,(H,18,19)/t8-,9+/m0/s1
InChIKeyBVVGPVNOONJVFD-DTWKUNHWSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid (CID 23519858) is (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BVVGPVNOONJVFD-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-10-3-12(16)11(15)1-7(10)5-20-6-8-2-9(21)4-17(8)13(18)19/h1,3,8-9,21H,2,4-6H2,(H,18,19)/t8-,9+/m0/s1.
What are the key properties of (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 321.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 23519858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).