(3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid

C12H12ClF3N2O3S — CID 69106684

IUPAC(3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(NC[C@H]1CN(C(=O)O)C[C@@H]1C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C12H12ClF3N2O3S/c13-9-2-1-8(22-9)10(19)17-3-6-4-18(11(20)21)5-7(6)12(14,15)16/h1-2,6-7H,3-5H2,(H,17,19)(H,20,21)/t6-,7-/m0/s1
InChIKeyCLUNXQLLFMQIIO-BQBZGAKWSA-N
MW356.75 g/mol
LogP2.92
Rot. Bonds3

About (3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid

(3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid (PubChem CID 69106684) has the molecular formula C12H12ClF3N2O3S and a molecular weight of 356.75 g/mol. Its IUPAC name is (3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
PubChem CID69106684
Molecular FormulaC12H12ClF3N2O3S
Molecular Weight356.75 g/mol
Exact Mass356.02
IUPAC Name(3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(NC[C@H]1CN(C(=O)O)C[C@@H]1C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C12H12ClF3N2O3S/c13-9-2-1-8(22-9)10(19)17-3-6-4-18(11(20)21)5-7(6)12(14,15)16/h1-2,6-7H,3-5H2,(H,17,19)(H,20,21)/t6-,7-/m0/s1
InChIKeyCLUNXQLLFMQIIO-BQBZGAKWSA-N
XLogP2.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.75
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid (CID 69106684) is (3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid is O=C(NC[C@H]1CN(C(=O)O)C[C@@H]1C(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of (3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is CLUNXQLLFMQIIO-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3S/c13-9-2-1-8(22-9)10(19)17-3-6-4-18(11(20)21)5-7(6)12(14,15)16/h1-2,6-7H,3-5H2,(H,17,19)(H,20,21)/t6-,7-/m0/s1.
What are the key properties of (3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
(3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 356.75 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69106684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).