(3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide

C17H20N4O2S — CID 89183094

IUPAC(3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(=O)N[C@@H]1CCN(C(=O)Nc2cc(-c3cccs3)ccc2N)C1
InChIInChI=1S/C17H20N4O2S/c1-11(22)19-13-6-7-21(10-13)17(23)20-15-9-12(4-5-14(15)18)16-3-2-8-24-16/h2-5,8-9,13H,6-7,10,18H2,1H3,(H,19,22)(H,20,23)/t13-/m1/s1
InChIKeyNIYOZOBOWHJTCA-CYBMUJFWSA-N
MW344.44 g/mol
LogP2.74
Rot. Bonds3

About (3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide

(3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 89183094) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID89183094
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(=O)N[C@@H]1CCN(C(=O)Nc2cc(-c3cccs3)ccc2N)C1
InChIInChI=1S/C17H20N4O2S/c1-11(22)19-13-6-7-21(10-13)17(23)20-15-9-12(4-5-14(15)18)16-3-2-8-24-16/h2-5,8-9,13H,6-7,10,18H2,1H3,(H,19,22)(H,20,23)/t13-/m1/s1
InChIKeyNIYOZOBOWHJTCA-CYBMUJFWSA-N
XLogP2.74
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide (CID 89183094) is (3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide is CC(=O)N[C@@H]1CCN(C(=O)Nc2cc(-c3cccs3)ccc2N)C1.
What is the InChIKey of (3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is NIYOZOBOWHJTCA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-11(22)19-13-6-7-21(10-13)17(23)20-15-9-12(4-5-14(15)18)16-3-2-8-24-16/h2-5,8-9,13H,6-7,10,18H2,1H3,(H,19,22)(H,20,23)/t13-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide?
(3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 89183094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).