(3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H15F3N2O3S — CID 122004180

IUPAC(3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NC2CCSC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H15F3N2O3S/c12-11(13,14)8-4-16(3-7(8)9(17)18)10(19)15-6-1-2-20-5-6/h6-8H,1-5H2,(H,15,19)(H,17,18)/t6?,7-,8-/m1/s1
InChIKeySZGKLLUNIAFMNE-SPDVFEMOSA-N
MW312.31 g/mol
LogP1.40
Rot. Bonds2

About (3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122004180) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is (3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122004180
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name(3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NC2CCSC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H15F3N2O3S/c12-11(13,14)8-4-16(3-7(8)9(17)18)10(19)15-6-1-2-20-5-6/h6-8H,1-5H2,(H,15,19)(H,17,18)/t6?,7-,8-/m1/s1
InChIKeySZGKLLUNIAFMNE-SPDVFEMOSA-N
XLogP1.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122004180) is (3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NC2CCSC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SZGKLLUNIAFMNE-SPDVFEMOSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c12-11(13,14)8-4-16(3-7(8)9(17)18)10(19)15-6-1-2-20-5-6/h6-8H,1-5H2,(H,15,19)(H,17,18)/t6?,7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 312.31 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).