3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid

C10H14F3NO5S — CID 88778796

IUPAC3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSC(=O)[C@@H]1CCCN1
InChIInChI=1S/C8H13NO3S.C2HF3O2/c10-7(11)3-5-13-8(12)6-2-1-4-9-6;3-2(4,5)1(6)7/h6,9H,1-5H2,(H,10,11);(H,6,7)/t6-;/m0./s1
InChIKeyLNCHYXHQSGFADX-RGMNGODLSA-N
MW317.29 g/mol
LogP1.11
Rot. Bonds4

About 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid

3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 88778796) has the molecular formula C10H14F3NO5S and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID88778796
Molecular FormulaC10H14F3NO5S
Molecular Weight317.29 g/mol
Exact Mass317.05
IUPAC Name3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSC(=O)[C@@H]1CCCN1
InChIInChI=1S/C8H13NO3S.C2HF3O2/c10-7(11)3-5-13-8(12)6-2-1-4-9-6;3-2(4,5)1(6)7/h6,9H,1-5H2,(H,10,11);(H,6,7)/t6-;/m0./s1
InChIKeyLNCHYXHQSGFADX-RGMNGODLSA-N
XLogP1.11
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid (CID 88778796) is 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSC(=O)[C@@H]1CCCN1.
What is the InChIKey of 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LNCHYXHQSGFADX-RGMNGODLSA-N. The full InChI is InChI=1S/C8H13NO3S.C2HF3O2/c10-7(11)3-5-13-8(12)6-2-1-4-9-6;3-2(4,5)1(6)7/h6,9H,1-5H2,(H,10,11);(H,6,7)/t6-;/m0./s1.
What are the key properties of 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 317.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88778796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).