(3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H18F3N3O3S — CID 122004248

IUPAC(3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cnc(CCNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C14H18F3N3O3S/c1-2-8-5-19-11(24-8)3-4-18-13(23)20-6-9(12(21)22)10(7-20)14(15,16)17/h5,9-10H,2-4,6-7H2,1H3,(H,18,23)(H,21,22)/t9-,10-/m1/s1
InChIKeyUAIOWBFROJHASW-NXEZZACHSA-N
MW365.38 g/mol
LogP2.15
Rot. Bonds5

About (3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122004248) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is (3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122004248
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Name(3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cnc(CCNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C14H18F3N3O3S/c1-2-8-5-19-11(24-8)3-4-18-13(23)20-6-9(12(21)22)10(7-20)14(15,16)17/h5,9-10H,2-4,6-7H2,1H3,(H,18,23)(H,21,22)/t9-,10-/m1/s1
InChIKeyUAIOWBFROJHASW-NXEZZACHSA-N
XLogP2.15
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122004248) is (3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1cnc(CCNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1.
What is the InChIKey of (3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UAIOWBFROJHASW-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18F3N3O3S/c1-2-8-5-19-11(24-8)3-4-18-13(23)20-6-9(12(21)22)10(7-20)14(15,16)17/h5,9-10H,2-4,6-7H2,1H3,(H,18,23)(H,21,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 365.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).