(3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid

C19H26N2O3S — CID 70707684

IUPAC(3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CSCCN2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H26N2O3S/c22-18(14-25-11-10-20-8-4-5-9-20)21-12-16(17(13-21)19(23)24)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyASNABVBYZRHZDV-DLBZAZTESA-N
MW362.50 g/mol
LogP2.14
Rot. Bonds7

About (3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 70707684) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID70707684
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name(3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CSCCN2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H26N2O3S/c22-18(14-25-11-10-20-8-4-5-9-20)21-12-16(17(13-21)19(23)24)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyASNABVBYZRHZDV-DLBZAZTESA-N
XLogP2.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 155387694
rac-(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 165907879
(3S*,4R*)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70743121
(3S*,4R*)-1-(azepan-1-ylacetyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 70746533
(3S*,4R*)-1-(cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70768994
(3S*,4R*)-1-[4-(aminosulfonyl)butanoyl]-4-(3-fluorophenyl)-3-pyrrolidinecarboxylic acid
CID 72842530
(3R,4S)-4-(4-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 16668442
(3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 16668443
(3R,4S)-4-(2-fluorophenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 95807305
(3S,4S)-1-pent-4-enoyl-4-phenylpyrrolidine-3-carboxylic acid
CID 121976784
(3S,4S)-1-(cyclohex-3-ene-1-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 121976913
(3S*,4R*)-4-(3-fluorophenyl)-1-[3-(methylthio)propyl]pyrrolidine-3-carboxylic acid
CID 70705348

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid (CID 70707684) is (3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CSCCN2CCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ASNABVBYZRHZDV-DLBZAZTESA-N. The full InChI is InChI=1S/C19H26N2O3S/c22-18(14-25-11-10-20-8-4-5-9-20)21-12-16(17(13-21)19(23)24)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 362.50 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70707684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).