(3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H17F3N2O5S — CID 122087824

IUPAC(3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C)sc1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H17F3N2O5S/c1-3-25-13(23)8-4-7(2)26-11(8)19-14(24)20-5-9(12(21)22)10(6-20)15(16,17)18/h4,9-10H,3,5-6H2,1-2H3,(H,19,24)(H,21,22)/t9-,10-/m1/s1
InChIKeyQSGXCJDQXHWUOQ-NXEZZACHSA-N
MW394.37 g/mol
LogP2.96
Rot. Bonds4

About (3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122087824) has the molecular formula C15H17F3N2O5S and a molecular weight of 394.37 g/mol. Its IUPAC name is (3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122087824
Molecular FormulaC15H17F3N2O5S
Molecular Weight394.37 g/mol
Exact Mass394.08
IUPAC Name(3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C)sc1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H17F3N2O5S/c1-3-25-13(23)8-4-7(2)26-11(8)19-14(24)20-5-9(12(21)22)10(6-20)15(16,17)18/h4,9-10H,3,5-6H2,1-2H3,(H,19,24)(H,21,22)/t9-,10-/m1/s1
InChIKeyQSGXCJDQXHWUOQ-NXEZZACHSA-N
XLogP2.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 5-methyl-2-(pyrrolidine-1-carbonylamino)thiophene-3-carboxylate
CID 79161946
ethyl 5-methyl-2-(piperidine-1-carbonylamino)thiophene-3-carboxylate
CID 79155647
(3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122091206
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569937
(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122085813
1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122087926
(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98294330
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11902689
(3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122086890
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
ethyl 5-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22197629

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122087824) is (3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCOC(=O)c1cc(C)sc1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QSGXCJDQXHWUOQ-NXEZZACHSA-N. The full InChI is InChI=1S/C15H17F3N2O5S/c1-3-25-13(23)8-4-7(2)26-11(8)19-14(24)20-5-9(12(21)22)10(6-20)15(16,17)18/h4,9-10H,3,5-6H2,1-2H3,(H,19,24)(H,21,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 394.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122087824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).