tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate

C20H23F2N3O3S — CID 67278268

IUPACtert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Sc2ccc(F)cc2F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H23F2N3O3S/c1-19(2,3)28-18(27)25-10-13(29-16-5-4-12(21)8-14(16)22)9-15(25)17(26)24-20(11-23)6-7-20/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,24,26)/t13-,15+/m1/s1
InChIKeyKEEDPNHLFOHUFA-HIFRSBDPSA-N
MW423.49 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate (PubChem CID 67278268) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate
PubChem CID67278268
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Nametert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Sc2ccc(F)cc2F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H23F2N3O3S/c1-19(2,3)28-18(27)25-10-13(29-16-5-4-12(21)8-14(16)22)9-15(25)17(26)24-20(11-23)6-7-20/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,24,26)/t13-,15+/m1/s1
InChIKeyKEEDPNHLFOHUFA-HIFRSBDPSA-N
XLogP3.61
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate (CID 67278268) is tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Sc2ccc(F)cc2F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The InChIKey is KEEDPNHLFOHUFA-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-19(2,3)28-18(27)25-10-13(29-16-5-4-12(21)8-14(16)22)9-15(25)17(26)24-20(11-23)6-7-20/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,24,26)/t13-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67278268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).