N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C14H21F3N2O4S — CID 110418951

IUPACN-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCCC1CCS(=O)(=O)C1)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C14H21F3N2O4S/c15-14(16,17)13(21)19-7-2-4-11(19)12(20)18-6-1-3-10-5-8-24(22,23)9-10/h10-11H,1-9H2,(H,18,20)
InChIKeyNNOATTZYKIBTQN-UHFFFAOYSA-N
MW370.39 g/mol
LogP0.87
Rot. Bonds5

About N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110418951) has the molecular formula C14H21F3N2O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110418951
Molecular FormulaC14H21F3N2O4S
Molecular Weight370.39 g/mol
Exact Mass370.12
IUPAC NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCCC1CCS(=O)(=O)C1)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C14H21F3N2O4S/c15-14(16,17)13(21)19-7-2-4-11(19)12(20)18-6-1-3-10-5-8-24(22,23)9-10/h10-11H,1-9H2,(H,18,20)
InChIKeyNNOATTZYKIBTQN-UHFFFAOYSA-N
XLogP0.87
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide 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 N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110418951) is N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(NCCCC1CCS(=O)(=O)C1)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is NNOATTZYKIBTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O4S/c15-14(16,17)13(21)19-7-2-4-11(19)12(20)18-6-1-3-10-5-8-24(22,23)9-10/h10-11H,1-9H2,(H,18,20).
What are the key properties of N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 370.39 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110418951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).