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

C13H18F3N3O5S — CID 110407079

IUPACN-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(CNC(=O)C1CCCN1C(=O)C(F)(F)F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18F3N3O5S/c14-13(15,16)12(22)19-4-1-2-9(19)11(21)17-6-10(20)18-8-3-5-25(23,24)7-8/h8-9H,1-7H2,(H,17,21)(H,18,20)
InChIKeyXTTIUKYNOYIUDK-UHFFFAOYSA-N
MW385.36 g/mol
LogP-1.04
Rot. Bonds4

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

N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110407079) has the molecular formula C13H18F3N3O5S and a molecular weight of 385.36 g/mol. Its IUPAC name is N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110407079
Molecular FormulaC13H18F3N3O5S
Molecular Weight385.36 g/mol
Exact Mass385.09
IUPAC NameN-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(CNC(=O)C1CCCN1C(=O)C(F)(F)F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18F3N3O5S/c14-13(15,16)12(22)19-4-1-2-9(19)11(21)17-6-10(20)18-8-3-5-25(23,24)7-8/h8-9H,1-7H2,(H,17,21)(H,18,20)
InChIKeyXTTIUKYNOYIUDK-UHFFFAOYSA-N
XLogP-1.04
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110407079) is N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(CNC(=O)C1CCCN1C(=O)C(F)(F)F)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is XTTIUKYNOYIUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O5S/c14-13(15,16)12(22)19-4-1-2-9(19)11(21)17-6-10(20)18-8-3-5-25(23,24)7-8/h8-9H,1-7H2,(H,17,21)(H,18,20).
What are the key properties of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 385.36 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110407079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).