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

C15H19F3N2O4S — CID 87803292

IUPAChydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
SMILESCCCOc1ccc(C(=S)N2CC[C@@H]2C(=O)O)cc1C(F)(F)F.NO
InChIInChI=1S/C15H16F3NO3S.H3NO/c1-2-7-22-12-4-3-9(8-10(12)15(16,17)18)13(23)19-6-5-11(19)14(20)21;1-2/h3-4,8,11H,2,5-7H2,1H3,(H,20,21);2H,1H2/t11-;/m1./s1
InChIKeyNDRMQZQVFQVWHT-RFVHGSKJSA-N
MW380.39 g/mol
LogP2.66
Rot. Bonds5

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

hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid (PubChem CID 87803292) has the molecular formula C15H19F3N2O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Namehydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
PubChem CID87803292
Molecular FormulaC15H19F3N2O4S
Molecular Weight380.39 g/mol
Exact Mass380.10
IUPAC Namehydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
SMILESCCCOc1ccc(C(=S)N2CC[C@@H]2C(=O)O)cc1C(F)(F)F.NO
InChIInChI=1S/C15H16F3NO3S.H3NO/c1-2-7-22-12-4-3-9(8-10(12)15(16,17)18)13(23)19-6-5-11(19)14(20)21;1-2/h3-4,8,11H,2,5-7H2,1H3,(H,20,21);2H,1H2/t11-;/m1./s1
InChIKeyNDRMQZQVFQVWHT-RFVHGSKJSA-N
XLogP2.66
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.66
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

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
hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802995
(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802996
(2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 91605930
methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate
CID 87540412
(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide
CID 87077791
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid
CID 121296315
deuterio 4-octoxy-3-(trifluoromethyl)benzoate
CID 87208359
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The IUPAC name of hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid (CID 87803292) is hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid.
What is the SMILES notation for hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The canonical SMILES for hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid is CCCOc1ccc(C(=S)N2CC[C@@H]2C(=O)O)cc1C(F)(F)F.NO.
What is the InChIKey of hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The InChIKey is NDRMQZQVFQVWHT-RFVHGSKJSA-N. The full InChI is InChI=1S/C15H16F3NO3S.H3NO/c1-2-7-22-12-4-3-9(8-10(12)15(16,17)18)13(23)19-6-5-11(19)14(20)21;1-2/h3-4,8,11H,2,5-7H2,1H3,(H,20,21);2H,1H2/t11-;/m1./s1.
What are the key properties of hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid has a molecular weight of 380.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 87803292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).