(3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H17F3N2O4S — CID 120951709

IUPAC(3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccsc1
InChIInChI=1S/C15H17F3N2O4S/c16-15(17,18)11-7-20(6-10(11)14(23)24)12(21)2-1-4-19-13(22)9-3-5-25-8-9/h3,5,8,10-11H,1-2,4,6-7H2,(H,19,22)(H,23,24)/t10-,11-/m1/s1
InChIKeyCGRBUQDGHBGYSU-GHMZBOCLSA-N
MW378.37 g/mol
LogP1.98
Rot. Bonds6

About (3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951709) has the molecular formula C15H17F3N2O4S and a molecular weight of 378.37 g/mol. Its IUPAC name is (3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951709
Molecular FormulaC15H17F3N2O4S
Molecular Weight378.37 g/mol
Exact Mass378.09
IUPAC Name(3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccsc1
InChIInChI=1S/C15H17F3N2O4S/c16-15(17,18)11-7-20(6-10(11)14(23)24)12(21)2-1-4-19-13(22)9-3-5-25-8-9/h3,5,8,10-11H,1-2,4,6-7H2,(H,19,22)(H,23,24)/t10-,11-/m1/s1
InChIKeyCGRBUQDGHBGYSU-GHMZBOCLSA-N
XLogP1.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S*,4S*)-4-isopropyl-1-(3-thienylcarbonyl)-3-pyrrolidinecarboxylic acid
CID 72858252
1-(Thiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708866
1-(Thiophen-3-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710732
1-(5-Iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79684882
1-(4-Methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79803047
3-Fluoro-1-(thiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731705
3-Fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119258271
3-Fluoro-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259027
3-Fluoro-1-[4-(thiophene-3-carbonylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 119259588
3-Fluoro-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120202429
(3S,4S)-1-(thiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950143
(3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950144

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951709) is (3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(NCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccsc1.
What is the InChIKey of (3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CGRBUQDGHBGYSU-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H17F3N2O4S/c16-15(17,18)11-7-20(6-10(11)14(23)24)12(21)2-1-4-19-13(22)9-3-5-25-8-9/h3,5,8,10-11H,1-2,4,6-7H2,(H,19,22)(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 378.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(thiophene-3-carbonylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).