thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate

C11H12F3NO2S — CID 55227065

IUPACthiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESO=C(OCc1cccs1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)10(3-4-15-7-10)9(16)17-6-8-2-1-5-18-8/h1-2,5,15H,3-4,6-7H2
InChIKeyBGIRXDIZSIZWKV-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.33
Rot. Bonds3

About thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate

thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 55227065) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID55227065
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Namethiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESO=C(OCc1cccs1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)10(3-4-15-7-10)9(16)17-6-8-2-1-5-18-8/h1-2,5,15H,3-4,6-7H2
InChIKeyBGIRXDIZSIZWKV-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709323
N-propan-2-yl-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709337
thiophen-2-ylmethyl 3-propylpiperidine-3-carboxylate
CID 63137943
thiophen-2-ylmethyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451050
thiophen-2-ylmethyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
CID 112558524
1-(3-methylpyrrolidin-3-yl)-2-thiophen-2-ylethanone
CID 116569911
3-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63140808
2-propan-2-yloxyethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 63710529
2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572808
3-methyl-3-(thiophen-2-ylmethoxy)piperidine
CID 107385713
(3R)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 51647572
thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
CID 66167892

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 55227065) is thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate is O=C(OCc1cccs1)C1(C(F)(F)F)CCNC1.
What is the InChIKey of thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is BGIRXDIZSIZWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)10(3-4-15-7-10)9(16)17-6-8-2-1-5-18-8/h1-2,5,15H,3-4,6-7H2.
What are the key properties of thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate?
thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 279.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 55227065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).