5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H18F3N5O — CID 53300805

IUPAC5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCCCn1nnnc1C1(C)CCC(=O)N1CC(F)(F)F
InChIInChI=1S/C12H18F3N5O/c1-3-4-7-20-10(16-17-18-20)11(2)6-5-9(21)19(11)8-12(13,14)15/h3-8H2,1-2H3
InChIKeyXCMQSKLROYWQSG-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.87
Rot. Bonds5

About 5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 53300805) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID53300805
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCCCn1nnnc1C1(C)CCC(=O)N1CC(F)(F)F
InChIInChI=1S/C12H18F3N5O/c1-3-4-7-20-10(16-17-18-20)11(2)6-5-9(21)19(11)8-12(13,14)15/h3-8H2,1-2H3
InChIKeyXCMQSKLROYWQSG-UHFFFAOYSA-N
XLogP1.87
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-Butyltetrazol-5-yl)-1-(2-methoxyethyl)-5-methylpyrrolidin-2-one
CID 53300806
5-(1-Butyltetrazol-5-yl)-1-(cyclohexylmethyl)-5-methylpyrrolidin-2-one
CID 53300808
5-(1-Butyltetrazol-5-yl)-1-cyclopropyl-5-methylpyrrolidin-2-one
CID 53300811
3-(5-Tert-butyltetrazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 53596587
(3R)-3-(5-tert-butyltetrazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95317960
(3S)-3-(5-tert-butyltetrazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95317961
1-[3-(1-Cyclopentyl-1H-1,2,3,4-tetrazol-5-YL)-3-(dimethylamino)pyrrolidin-1-YL]propan-1-one
CID 132435287

Frequently Asked Questions

What is the IUPAC name of 5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 53300805) is 5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CCCCn1nnnc1C1(C)CCC(=O)N1CC(F)(F)F.
What is the InChIKey of 5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is XCMQSKLROYWQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-3-4-7-20-10(16-17-18-20)11(2)6-5-9(21)19(11)8-12(13,14)15/h3-8H2,1-2H3.
What are the key properties of 5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 305.30 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butyltetrazol-5-yl)-5-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 53300805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).