(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H12F3NO4S — CID 120950269

IUPAC(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccsc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H12F3NO4S/c1-20-8-2-3-21-9(8)10(17)16-4-6(11(18)19)7(5-16)12(13,14)15/h2-3,6-7H,4-5H2,1H3,(H,18,19)/t6-,7-/m1/s1
InChIKeyALWLQBGCUXAIQN-RNFRBKRXSA-N
MW323.29 g/mol
LogP2.09
Rot. Bonds3

About (3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950269) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is (3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950269
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccsc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H12F3NO4S/c1-20-8-2-3-21-9(8)10(17)16-4-6(11(18)19)7(5-16)12(13,14)15/h2-3,6-7H,4-5H2,1H3,(H,18,19)/t6-,7-/m1/s1
InChIKeyALWLQBGCUXAIQN-RNFRBKRXSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950269) is (3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccsc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ALWLQBGCUXAIQN-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-20-8-2-3-21-9(8)10(17)16-4-6(11(18)19)7(5-16)12(13,14)15/h2-3,6-7H,4-5H2,1H3,(H,18,19)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.29 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).