N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H19F3N2O3S — CID 63708959

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCN(C(=O)C1(C(F)(F)F)CCNC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19F3N2O3S/c1-2-17(9-3-6-21(19,20)7-9)10(18)11(12(13,14)15)4-5-16-8-11/h9,16H,2-8H2,1H3
InChIKeyKJBIWJDPRMXBPN-UHFFFAOYSA-N
MW328.36 g/mol
LogP0.56
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 63708959) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID63708959
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCN(C(=O)C1(C(F)(F)F)CCNC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19F3N2O3S/c1-2-17(9-3-6-21(19,20)7-9)10(18)11(12(13,14)15)4-5-16-8-11/h9,16H,2-8H2,1H3
InChIKeyKJBIWJDPRMXBPN-UHFFFAOYSA-N
XLogP0.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 63708959) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide is CCN(C(=O)C1(C(F)(F)F)CCNC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is KJBIWJDPRMXBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c1-2-17(9-3-6-21(19,20)7-9)10(18)11(12(13,14)15)4-5-16-8-11/h9,16H,2-8H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 328.36 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 63708959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).