(3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid

C17H15ClN2O2S — CID 166263877

IUPAC(3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(Cl)cc3)C2)cs1
InChIInChI=1S/C17H15ClN2O2S/c18-13-3-1-12(2-4-13)15-8-20(9-16(15)17(21)22)7-11-5-14(6-19)23-10-11/h1-5,10,15-16H,7-9H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyAEMMRFXBSZFXHV-JKSUJKDBSA-N
MW346.84 g/mol
LogP3.57
Rot. Bonds4

About (3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 166263877) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is (3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID166263877
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name(3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(Cl)cc3)C2)cs1
InChIInChI=1S/C17H15ClN2O2S/c18-13-3-1-12(2-4-13)15-8-20(9-16(15)17(21)22)7-11-5-14(6-19)23-10-11/h1-5,10,15-16H,7-9H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyAEMMRFXBSZFXHV-JKSUJKDBSA-N
XLogP3.57
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3S*,4R*)-1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70779719
(3S,4S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045508
(3R,4S)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 133128960
(3R,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 34180143
1-Benzyl-4-(thiophen-2-yl)pyrrolidine-3-carboxylic acid
CID 42614771
1-(1-Phenyl-ethyl)-4-thiophen-2-yl-pyrrolidine-3-carboxylic acid
CID 67206531
(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid
CID 142916483
2-[(2S)-1-[4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid
CID 145809140
(3S,4R)-1-benzyl-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 34180139
1-Benzyl-2-(thiophen-2-YL)pyrrolidine-3-carboxylic acid
CID 57367939
3-[(5-Chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid
CID 63069340
(3S*,4R*)-1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70717955

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid (CID 166263877) is (3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid is N#Cc1cc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(Cl)cc3)C2)cs1.
What is the InChIKey of (3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AEMMRFXBSZFXHV-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c18-13-3-1-12(2-4-13)15-8-20(9-16(15)17(21)22)7-11-5-14(6-19)23-10-11/h1-5,10,15-16H,7-9H2,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 346.84 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166263877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).