(2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide

C20H27F2N3OS — CID 174329000

IUPAC(2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide
SMILESCC(C)(C)N1C[C@@H](C(=O)N2CCC[C@@H]2C(N)=S)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C20H27F2N3OS/c1-20(2,3)24-10-14(13-7-6-12(21)9-16(13)22)15(11-24)19(26)25-8-4-5-17(25)18(23)27/h6-7,9,14-15,17H,4-5,8,10-11H2,1-3H3,(H2,23,27)/t14-,15+,17+/m0/s1
InChIKeyUDMSTLOLCYKLST-ZMSDIMECSA-N
MW395.52 g/mol
LogP3.06
Rot. Bonds3

About (2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide

(2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide (PubChem CID 174329000) has the molecular formula C20H27F2N3OS and a molecular weight of 395.52 g/mol. Its IUPAC name is (2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name(2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide
PubChem CID174329000
Molecular FormulaC20H27F2N3OS
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name(2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide
SMILESCC(C)(C)N1C[C@@H](C(=O)N2CCC[C@@H]2C(N)=S)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C20H27F2N3OS/c1-20(2,3)24-10-14(13-7-6-12(21)9-16(13)22)15(11-24)19(26)25-8-4-5-17(25)18(23)27/h6-7,9,14-15,17H,4-5,8,10-11H2,1-3H3,(H2,23,27)/t14-,15+,17+/m0/s1
InChIKeyUDMSTLOLCYKLST-ZMSDIMECSA-N
XLogP3.06
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide?
The IUPAC name of (2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide (CID 174329000) is (2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide.
What is the SMILES notation for (2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide?
The canonical SMILES for (2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide is CC(C)(C)N1C[C@@H](C(=O)N2CCC[C@@H]2C(N)=S)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of (2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide?
The InChIKey is UDMSTLOLCYKLST-ZMSDIMECSA-N. The full InChI is InChI=1S/C20H27F2N3OS/c1-20(2,3)24-10-14(13-7-6-12(21)9-16(13)22)15(11-24)19(26)25-8-4-5-17(25)18(23)27/h6-7,9,14-15,17H,4-5,8,10-11H2,1-3H3,(H2,23,27)/t14-,15+,17+/m0/s1.
What are the key properties of (2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide?
(2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide has a molecular weight of 395.52 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carbothioamide is sourced from PubChem (CID 174329000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).