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

C14H17F3N2O4S — CID 87802995

IUPAChydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=S)N2CCC[C@@H]2C(=O)O)cc1C(F)(F)F.NO
InChIInChI=1S/C14H14F3NO3S.H3NO/c1-21-11-5-4-8(7-9(11)14(15,16)17)12(22)18-6-2-3-10(18)13(19)20;1-2/h4-5,7,10H,2-3,6H2,1H3,(H,19,20);2H,1H2/t10-;/m1./s1
InChIKeySDULHKLFUFYVHD-HNCPQSOCSA-N
MW366.36 g/mol
LogP2.27
Rot. Bonds3

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

hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid (PubChem CID 87802995) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namehydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
PubChem CID87802995
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Namehydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=S)N2CCC[C@@H]2C(=O)O)cc1C(F)(F)F.NO
InChIInChI=1S/C14H14F3NO3S.H3NO/c1-21-11-5-4-8(7-9(11)14(15,16)17)12(22)18-6-2-3-10(18)13(19)20;1-2/h4-5,7,10H,2-3,6H2,1H3,(H,19,20);2H,1H2/t10-;/m1./s1
InChIKeySDULHKLFUFYVHD-HNCPQSOCSA-N
XLogP2.27
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
(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
(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
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone
CID 118762871

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid (CID 87802995) is hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for hydroxylamine;(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.NO.
What is the InChIKey of hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SDULHKLFUFYVHD-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H14F3NO3S.H3NO/c1-21-11-5-4-8(7-9(11)14(15,16)17)12(22)18-6-2-3-10(18)13(19)20;1-2/h4-5,7,10H,2-3,6H2,1H3,(H,19,20);2H,1H2/t10-;/m1./s1.
What are the key properties of hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid?
hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid has a molecular weight of 366.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87802995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).