[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate

C15H23F3N2O4S — CID 88712675

IUPAC[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCCCCC(N)C(=O)SCC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F
InChIInChI=1S/C15H23F3N2O4S/c1-2-3-5-10(19)14(23)25-8-9(15(16,17)18)12(21)24-13(22)11-6-4-7-20-11/h9-11,20H,2-8,19H2,1H3/t9?,10?,11-/m0/s1
InChIKeyKOOSETGMKZLANS-ILDUYXDCSA-N
MW384.42 g/mol
LogP1.76
Rot. Bonds8

About [2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate

[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88712675) has the molecular formula C15H23F3N2O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is [2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88712675
Molecular FormulaC15H23F3N2O4S
Molecular Weight384.42 g/mol
Exact Mass384.13
IUPAC Name[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCCCCC(N)C(=O)SCC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F
InChIInChI=1S/C15H23F3N2O4S/c1-2-3-5-10(19)14(23)25-8-9(15(16,17)18)12(21)24-13(22)11-6-4-7-20-11/h9-11,20H,2-8,19H2,1H3/t9?,10?,11-/m0/s1
InChIKeyKOOSETGMKZLANS-ILDUYXDCSA-N
XLogP1.76
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.76
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-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88712675) is [2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate is CCCCC(N)C(=O)SCC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F.
What is the InChIKey of [2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is KOOSETGMKZLANS-ILDUYXDCSA-N. The full InChI is InChI=1S/C15H23F3N2O4S/c1-2-3-5-10(19)14(23)25-8-9(15(16,17)18)12(21)24-13(22)11-6-4-7-20-11/h9-11,20H,2-8,19H2,1H3/t9?,10?,11-/m0/s1.
What are the key properties of [2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate?
[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 384.42 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88712675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).