(2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate

C14H13F3N2O4S — CID 7462153

IUPAC(2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate
SMILES[NH3+][C@@H](CS[C@@H]1CC(=O)N(c2ccccc2C(F)(F)F)C1=O)C(=O)[O-]
InChIInChI=1S/C14H13F3N2O4S/c15-14(16,17)7-3-1-2-4-9(7)19-11(20)5-10(12(19)21)24-6-8(18)13(22)23/h1-4,8,10H,5-6,18H2,(H,22,23)/t8-,10+/m0/s1
InChIKeyODZCNACBSGCAKO-WCBMZHEXSA-N
MW362.33 g/mol
LogP-0.57
Rot. Bonds5

About (2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate

(2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate (PubChem CID 7462153) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate
PubChem CID7462153
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name(2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate
SMILES[NH3+][C@@H](CS[C@@H]1CC(=O)N(c2ccccc2C(F)(F)F)C1=O)C(=O)[O-]
InChIInChI=1S/C14H13F3N2O4S/c15-14(16,17)7-3-1-2-4-9(7)19-11(20)5-10(12(19)21)24-6-8(18)13(22)23/h1-4,8,10H,5-6,18H2,(H,22,23)/t8-,10+/m0/s1
InChIKeyODZCNACBSGCAKO-WCBMZHEXSA-N
XLogP-0.57
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153625
2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827038
2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43860508
2-[4-[[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]phenyl]acetic acid
CID 18775533
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768
6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
CID 81070576
ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568628
2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 4528077
(5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 98095443
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate
CID 6925384
(2S)-2-acetamido-3-[(3S)-1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 98187269

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate?
The IUPAC name of (2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate (CID 7462153) is (2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate is [NH3+][C@@H](CS[C@@H]1CC(=O)N(c2ccccc2C(F)(F)F)C1=O)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate?
The InChIKey is ODZCNACBSGCAKO-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c15-14(16,17)7-3-1-2-4-9(7)19-11(20)5-10(12(19)21)24-6-8(18)13(22)23/h1-4,8,10H,5-6,18H2,(H,22,23)/t8-,10+/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate?
(2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate has a molecular weight of 362.33 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate is sourced from PubChem (CID 7462153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).