N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide

C12H20F3N2O+ — CID 178010625

IUPACN-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide
SMILESC/C=C/CNC(=O)C1C[N+](C)(C)CC1C(F)(F)F
InChIInChI=1S/C12H19F3N2O/c1-4-5-6-16-11(18)9-7-17(2,3)8-10(9)12(13,14)15/h4-5,9-10H,6-8H2,1-3H3/p+1/b5-4+
InChIKeyYYZSWVORCZRKHR-SNAWJCMRSA-O
MW265.30 g/mol
LogP1.56
Rot. Bonds3

About N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide

N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide (PubChem CID 178010625) has the molecular formula C12H20F3N2O+ and a molecular weight of 265.30 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide
PubChem CID178010625
Molecular FormulaC12H20F3N2O+
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC NameN-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide
SMILESC/C=C/CNC(=O)C1C[N+](C)(C)CC1C(F)(F)F
InChIInChI=1S/C12H19F3N2O/c1-4-5-6-16-11(18)9-7-17(2,3)8-10(9)12(13,14)15/h4-5,9-10H,6-8H2,1-3H3/p+1/b5-4+
InChIKeyYYZSWVORCZRKHR-SNAWJCMRSA-O
XLogP1.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide?
The IUPAC name of N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide (CID 178010625) is N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide?
The canonical SMILES for N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide is C/C=C/CNC(=O)C1C[N+](C)(C)CC1C(F)(F)F.
What is the InChIKey of N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide?
The InChIKey is YYZSWVORCZRKHR-SNAWJCMRSA-O. The full InChI is InChI=1S/C12H19F3N2O/c1-4-5-6-16-11(18)9-7-17(2,3)8-10(9)12(13,14)15/h4-5,9-10H,6-8H2,1-3H3/p+1/b5-4+.
What are the key properties of N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide?
N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide has a molecular weight of 265.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide is sourced from PubChem (CID 178010625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).