(3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H17F3N2O3S — CID 122014032

IUPAC(3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CSCC1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H17F3N2O3S/c1-6-4-21-5-9(6)16-11(20)17-2-7(10(18)19)8(3-17)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,20)(H,18,19)/t6?,7-,8-,9?/m1/s1
InChIKeyVUKJNLWPULONBW-OMRMXDSLSA-N
MW326.34 g/mol
LogP1.64
Rot. Bonds2

About (3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122014032) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is (3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122014032
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name(3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CSCC1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H17F3N2O3S/c1-6-4-21-5-9(6)16-11(20)17-2-7(10(18)19)8(3-17)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,20)(H,18,19)/t6?,7-,8-,9?/m1/s1
InChIKeyVUKJNLWPULONBW-OMRMXDSLSA-N
XLogP1.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122014032) is (3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1CSCC1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VUKJNLWPULONBW-OMRMXDSLSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-6-4-21-5-9(6)16-11(20)17-2-7(10(18)19)8(3-17)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,20)(H,18,19)/t6?,7-,8-,9?/m1/s1.
What are the key properties of (3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).