(3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H16F3NO5S2 — CID 120950920

IUPAC(3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CSC2CCS(=O)(=O)C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H16F3NO5S2/c13-12(14,15)9-4-16(3-8(9)11(18)19)10(17)5-22-7-1-2-23(20,21)6-7/h7-9H,1-6H2,(H,18,19)/t7?,8-,9-/m1/s1
InChIKeyYUCASYKDNQZYEG-CFCGPWAMSA-N
MW375.39 g/mol
LogP0.63
Rot. Bonds4

About (3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950920) has the molecular formula C12H16F3NO5S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is (3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950920
Molecular FormulaC12H16F3NO5S2
Molecular Weight375.39 g/mol
Exact Mass375.04
IUPAC Name(3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CSC2CCS(=O)(=O)C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H16F3NO5S2/c13-12(14,15)9-4-16(3-8(9)11(18)19)10(17)5-22-7-1-2-23(20,21)6-7/h7-9H,1-6H2,(H,18,19)/t7?,8-,9-/m1/s1
InChIKeyYUCASYKDNQZYEG-CFCGPWAMSA-N
XLogP0.63
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950920) is (3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CSC2CCS(=O)(=O)C2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YUCASYKDNQZYEG-CFCGPWAMSA-N. The full InChI is InChI=1S/C12H16F3NO5S2/c13-12(14,15)9-4-16(3-8(9)11(18)19)10(17)5-22-7-1-2-23(20,21)6-7/h7-9H,1-6H2,(H,18,19)/t7?,8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 375.39 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).