methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate

C14H14F3NO2S — CID 87540108

IUPACmethyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2S/c1-20-13(19)11-6-3-7-18(11)12(21)9-4-2-5-10(8-9)14(15,16)17/h2,4-5,8,11H,3,6-7H2,1H3
InChIKeyXMZUYUMQZAABBY-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.02
Rot. Bonds2

About methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate

methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate (PubChem CID 87540108) has the molecular formula C14H14F3NO2S and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate
PubChem CID87540108
Molecular FormulaC14H14F3NO2S
Molecular Weight317.33 g/mol
Exact Mass317.07
IUPAC Namemethyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2S/c1-20-13(19)11-6-3-7-18(11)12(21)9-4-2-5-10(8-9)14(15,16)17/h2,4-5,8,11H,3,6-7H2,1H3
InChIKeyXMZUYUMQZAABBY-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-1-[4-(trifluoromethyl)benzoyl]piperidine-2-carboxylate
CID 25465302
octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91737975
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802996
(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide
CID 87077791
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 81484757
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802995
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate (CID 87540108) is methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=S)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate?
The InChIKey is XMZUYUMQZAABBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2S/c1-20-13(19)11-6-3-7-18(11)12(21)9-4-2-5-10(8-9)14(15,16)17/h2,4-5,8,11H,3,6-7H2,1H3.
What are the key properties of methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate?
methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 87540108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).