(3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H19F3N2O4S — CID 122014803

IUPAC(3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)OCCc2sccc21
InChIInChI=1S/C16H19F3N2O4S/c1-15(10-3-5-26-12(10)2-4-25-15)8-20-14(24)21-6-9(13(22)23)11(7-21)16(17,18)19/h3,5,9,11H,2,4,6-8H2,1H3,(H,20,24)(H,22,23)/t9-,11-,15?/m1/s1
InChIKeyWYFOQXWCPJXBAF-WKNDSOQCSA-N
MW392.40 g/mol
LogP2.44
Rot. Bonds3

About (3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122014803) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is (3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122014803
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name(3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)OCCc2sccc21
InChIInChI=1S/C16H19F3N2O4S/c1-15(10-3-5-26-12(10)2-4-25-15)8-20-14(24)21-6-9(13(22)23)11(7-21)16(17,18)19/h3,5,9,11H,2,4,6-8H2,1H3,(H,20,24)(H,22,23)/t9-,11-,15?/m1/s1
InChIKeyWYFOQXWCPJXBAF-WKNDSOQCSA-N
XLogP2.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122014803) is (3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)OCCc2sccc21.
What is the InChIKey of (3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WYFOQXWCPJXBAF-WKNDSOQCSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-15(10-3-5-26-12(10)2-4-25-15)8-20-14(24)21-6-9(13(22)23)11(7-21)16(17,18)19/h3,5,9,11H,2,4,6-8H2,1H3,(H,20,24)(H,22,23)/t9-,11-,15?/m1/s1.
What are the key properties of (3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 392.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).