(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide

C14H15F3N2O3S — CID 87077791

IUPAC(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=S)N2CCC[C@@H]2C(=O)NO)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O3S/c1-22-11-5-4-8(7-9(11)14(15,16)17)13(23)19-6-2-3-10(19)12(20)18-21/h4-5,7,10,21H,2-3,6H2,1H3,(H,18,20)/t10-/m1/s1
InChIKeyLVBNAJJCYWWOTJ-SNVBAGLBSA-N
MW348.35 g/mol
LogP2.36
Rot. Bonds3

About (2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide

(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide (PubChem CID 87077791) has the molecular formula C14H15F3N2O3S and a molecular weight of 348.35 g/mol. Its IUPAC name is (2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide
PubChem CID87077791
Molecular FormulaC14H15F3N2O3S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Name(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=S)N2CCC[C@@H]2C(=O)NO)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O3S/c1-22-11-5-4-8(7-9(11)14(15,16)17)13(23)19-6-2-3-10(19)12(20)18-21/h4-5,7,10,21H,2-3,6H2,1H3,(H,18,20)/t10-/m1/s1
InChIKeyLVBNAJJCYWWOTJ-SNVBAGLBSA-N
XLogP2.36
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802996
hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802995
methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate
CID 87540108
hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 87546720
N-hydroxy-1-[4-methoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 85079953
(2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide
CID 87540137
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
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone
CID 118762871
(2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid
CID 102501932
methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate
CID 87540412

Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide (CID 87077791) is (2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide is COc1ccc(C(=S)N2CCC[C@@H]2C(=O)NO)cc1C(F)(F)F.
What is the InChIKey of (2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide?
The InChIKey is LVBNAJJCYWWOTJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15F3N2O3S/c1-22-11-5-4-8(7-9(11)14(15,16)17)13(23)19-6-2-3-10(19)12(20)18-21/h4-5,7,10,21H,2-3,6H2,1H3,(H,18,20)/t10-/m1/s1.
What are the key properties of (2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide?
(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide has a molecular weight of 348.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87077791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).