(2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C14H20F3N2O4S+ — CID 57256214

IUPAC(2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CSC(=O)C1(N)CC1)C(F)(F)F
InChIInChI=1S/C14H19F3N2O4S/c1-8-3-2-6-19(8,12(22)23)10(20)9(14(15,16)17)7-24-11(21)13(18)4-5-13/h8-9H,2-7,18H2,1H3/p+1/t8-,9?,19?/m1/s1
InChIKeyGOLGZCCXTGMHNU-PEXBRIMZSA-O
MW369.39 g/mol
LogP2.12
Rot. Bonds4

About (2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57256214) has the molecular formula C14H20F3N2O4S+ and a molecular weight of 369.39 g/mol. Its IUPAC name is (2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57256214
Molecular FormulaC14H20F3N2O4S+
Molecular Weight369.39 g/mol
Exact Mass369.11
IUPAC Name(2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CSC(=O)C1(N)CC1)C(F)(F)F
InChIInChI=1S/C14H19F3N2O4S/c1-8-3-2-6-19(8,12(22)23)10(20)9(14(15,16)17)7-24-11(21)13(18)4-5-13/h8-9H,2-7,18H2,1H3/p+1/t8-,9?,19?/m1/s1
InChIKeyGOLGZCCXTGMHNU-PEXBRIMZSA-O
XLogP2.12
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57256214) is (2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CSC(=O)C1(N)CC1)C(F)(F)F.
What is the InChIKey of (2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is GOLGZCCXTGMHNU-PEXBRIMZSA-O. The full InChI is InChI=1S/C14H19F3N2O4S/c1-8-3-2-6-19(8,12(22)23)10(20)9(14(15,16)17)7-24-11(21)13(18)4-5-13/h8-9H,2-7,18H2,1H3/p+1/t8-,9?,19?/m1/s1.
What are the key properties of (2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 369.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57256214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).