(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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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).