(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid

C14H14F3NO3S — CID 87802996

IUPAC(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=S)N2CCC[C@@H]2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO3S/c1-21-11-5-4-8(7-9(11)14(15,16)17)12(22)18-6-2-3-10(18)13(19)20/h4-5,7,10H,2-3,6H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyMSTPWOGJFGCVCU-SNVBAGLBSA-N
MW333.33 g/mol
LogP2.94
Rot. Bonds3

About (2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid

(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid (PubChem CID 87802996) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is (2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
PubChem CID87802996
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Name(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=S)N2CCC[C@@H]2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO3S/c1-21-11-5-4-8(7-9(11)14(15,16)17)12(22)18-6-2-3-10(18)13(19)20/h4-5,7,10H,2-3,6H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyMSTPWOGJFGCVCU-SNVBAGLBSA-N
XLogP2.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802995
(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide
CID 87077791
hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 87546720
hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 87803292
(2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 173164782
(2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid
CID 102501932
(2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 91605930
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate
CID 87540108
(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975
(2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 53215729

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid (CID 87802996) is (2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(=S)N2CCC[C@@H]2C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MSTPWOGJFGCVCU-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14F3NO3S/c1-21-11-5-4-8(7-9(11)14(15,16)17)12(22)18-6-2-3-10(18)13(19)20/h4-5,7,10H,2-3,6H2,1H3,(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid has a molecular weight of 333.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87802996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).