(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C19H23FN2O2S — CID 70779719

IUPAC(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)Cc1csc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H23FN2O2S/c1-21(2)8-13-7-16(25-12-13)9-22-10-17(18(11-22)19(23)24)14-3-5-15(20)6-4-14/h3-7,12,17-18H,8-11H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyWYUJXNBTPIRSLF-ZWKOTPCHSA-N
MW362.47 g/mol
LogP3.25
Rot. Bonds6

About (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70779719) has the molecular formula C19H23FN2O2S and a molecular weight of 362.47 g/mol. Its IUPAC name is (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70779719
Molecular FormulaC19H23FN2O2S
Molecular Weight362.47 g/mol
Exact Mass362.15
IUPAC Name(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)Cc1csc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H23FN2O2S/c1-21(2)8-13-7-16(25-12-13)9-22-10-17(18(11-22)19(23)24)14-3-5-15(20)6-4-14/h3-7,12,17-18H,8-11H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyWYUJXNBTPIRSLF-ZWKOTPCHSA-N
XLogP3.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70779719) is (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is CN(C)Cc1csc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WYUJXNBTPIRSLF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H23FN2O2S/c1-21(2)8-13-7-16(25-12-13)9-22-10-17(18(11-22)19(23)24)14-3-5-15(20)6-4-14/h3-7,12,17-18H,8-11H2,1-2H3,(H,23,24)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70779719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).