(3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H15F3N2O4S — CID 120950397

IUPAC(3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C1CCSc2ccc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)cc2N1
InChIInChI=1S/C16H15F3N2O4S/c17-16(18,19)10-7-21(6-9(10)15(24)25)14(23)8-1-2-12-11(5-8)20-13(22)3-4-26-12/h1-2,5,9-10H,3-4,6-7H2,(H,20,22)(H,24,25)/t9-,10-/m1/s1
InChIKeyXYKNPNNSYQASRA-NXEZZACHSA-N
MW388.37 g/mol
LogP2.46
Rot. Bonds2

About (3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950397) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is (3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950397
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Name(3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C1CCSc2ccc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)cc2N1
InChIInChI=1S/C16H15F3N2O4S/c17-16(18,19)10-7-21(6-9(10)15(24)25)14(23)8-1-2-12-11(5-8)20-13(22)3-4-26-12/h1-2,5,9-10H,3-4,6-7H2,(H,20,22)(H,24,25)/t9-,10-/m1/s1
InChIKeyXYKNPNNSYQASRA-NXEZZACHSA-N
XLogP2.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
(3S,4S)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951103
7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 94050970
4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide
CID 32507731
7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120816929
7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 120570716
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 119646360
7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 30218780
(3S,4S)-1-(3-phenoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951795
N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55641895
7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120806788

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950397) is (3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C1CCSc2ccc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)cc2N1.
What is the InChIKey of (3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XYKNPNNSYQASRA-NXEZZACHSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c17-16(18,19)10-7-21(6-9(10)15(24)25)14(23)8-1-2-12-11(5-8)20-13(22)3-4-26-12/h1-2,5,9-10H,3-4,6-7H2,(H,20,22)(H,24,25)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 388.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).