(3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H16F3NO2S — CID 122045463

IUPAC(3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cc(-c3ccccc3)cs2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)15-9-21(8-14(15)16(22)23)7-13-6-12(10-24-13)11-4-2-1-3-5-11/h1-6,10,14-15H,7-9H2,(H,22,23)/t14-,15-/m1/s1
InChIKeyPTTLOGVBHGRQRQ-HUUCEWRRSA-N
MW355.38 g/mol
LogP4.11
Rot. Bonds4

About (3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045463) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is (3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045463
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name(3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cc(-c3ccccc3)cs2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)15-9-21(8-14(15)16(22)23)7-13-6-12(10-24-13)11-4-2-1-3-5-11/h1-6,10,14-15H,7-9H2,(H,22,23)/t14-,15-/m1/s1
InChIKeyPTTLOGVBHGRQRQ-HUUCEWRRSA-N
XLogP4.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668527
(3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 95807308
(3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124696520
(3aS*,6aS*)-2-(3-fluorobenzyl)-5-(2-thienylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133134893
1-[[2-[3-(Trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 11304286
1-[[5-(4-Fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 46873000
1-[[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 46873001
1-[[5-(2-Fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 59451796
1-[[5-[3-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 59451866
1-Benzyl-4-(4,5-dibromo-thiophen-2-yl)-pyrrolidine-3-carboxylic acid trifluoroacetate
CID 67206234
2-[(2S)-1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid
CID 145809138
1-Methylsulfanyl-3-phenylpyrrolidine;(5-methylsulfanylthiophen-2-yl)methanamine;2,2,2-trifluoroacetic acid
CID 168247047

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045463) is (3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cc(-c3ccccc3)cs2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PTTLOGVBHGRQRQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c18-17(19,20)15-9-21(8-14(15)16(22)23)7-13-6-12(10-24-13)11-4-2-1-3-5-11/h1-6,10,14-15H,7-9H2,(H,22,23)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 355.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).