[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate

C13H17F3N2O4S — CID 88713294

IUPAC[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESNC1(C(=O)SCC(C(=O)OC(=O)[C@@H]2CCCN2)C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O4S/c14-13(15,16)7(6-23-11(21)12(17)3-4-12)9(19)22-10(20)8-2-1-5-18-8/h7-8,18H,1-6,17H2/t7?,8-/m0/s1
InChIKeyXLULMMQNRWIJHI-MQWKRIRWSA-N
MW354.35 g/mol
LogP0.74
Rot. Bonds5

About [2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate

[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88713294) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is [2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88713294
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESNC1(C(=O)SCC(C(=O)OC(=O)[C@@H]2CCCN2)C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O4S/c14-13(15,16)7(6-23-11(21)12(17)3-4-12)9(19)22-10(20)8-2-1-5-18-8/h7-8,18H,1-6,17H2/t7?,8-/m0/s1
InChIKeyXLULMMQNRWIJHI-MQWKRIRWSA-N
XLogP0.74
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88713294) is [2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate is NC1(C(=O)SCC(C(=O)OC(=O)[C@@H]2CCCN2)C(F)(F)F)CC1.
What is the InChIKey of [2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is XLULMMQNRWIJHI-MQWKRIRWSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c14-13(15,16)7(6-23-11(21)12(17)3-4-12)9(19)22-10(20)8-2-1-5-18-8/h7-8,18H,1-6,17H2/t7?,8-/m0/s1.
What are the key properties of [2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate?
[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 354.35 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88713294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).