(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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Related Compounds

trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid
CID 71584060
cis-(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid
CID 71584061
methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679963
trans-(1R,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid
CID 118729862
cis-(1R,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid
CID 118729867
methyl (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 16668525
(3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668527
methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 16668684
(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
(3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 164632237

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).