(2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid

C13H12F3NO4S — CID 69383411

IUPAC(2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid
SMILESCSc1ccc(C(=O)N2CC[C@@H]2C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C13H12F3NO4S/c1-22-10-3-2-7(6-9(10)21-13(14,15)16)11(18)17-5-4-8(17)12(19)20/h2-3,6,8H,4-5H2,1H3,(H,19,20)/t8-/m1/s1
InChIKeyWMXMDKWXPPGUPU-MRVPVSSYSA-N
MW335.30 g/mol
LogP2.61
Rot. Bonds4

About (2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid

(2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid (PubChem CID 69383411) has the molecular formula C13H12F3NO4S and a molecular weight of 335.30 g/mol. Its IUPAC name is (2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid
PubChem CID69383411
Molecular FormulaC13H12F3NO4S
Molecular Weight335.30 g/mol
Exact Mass335.04
IUPAC Name(2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid
SMILESCSc1ccc(C(=O)N2CC[C@@H]2C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C13H12F3NO4S/c1-22-10-3-2-7(6-9(10)21-13(14,15)16)11(18)17-5-4-8(17)12(19)20/h2-3,6,8H,4-5H2,1H3,(H,19,20)/t8-/m1/s1
InChIKeyWMXMDKWXPPGUPU-MRVPVSSYSA-N
XLogP2.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-hydroxy-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 10066445
1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid
CID 69382888
N-hydroxy-1-[4-methoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 85079953
1-[4-ethyl-3-(trifluoromethoxy)benzoyl]-N-hydroxyazetidine-2-carboxamide
CID 85087240
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
(2R)-1-[3-(trifluoromethoxy)benzoyl]piperidine-2-carboxylic acid
CID 120537427
N-hydroxy-1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 85146678
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
(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-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid (CID 69383411) is (2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid is CSc1ccc(C(=O)N2CC[C@@H]2C(=O)O)cc1OC(F)(F)F.
What is the InChIKey of (2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid?
The InChIKey is WMXMDKWXPPGUPU-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H12F3NO4S/c1-22-10-3-2-7(6-9(10)21-13(14,15)16)11(18)17-5-4-8(17)12(19)20/h2-3,6,8H,4-5H2,1H3,(H,19,20)/t8-/m1/s1.
What are the key properties of (2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid?
(2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid has a molecular weight of 335.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 69383411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).