N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide

C17H17N3O4S — CID 86839958

IUPACN-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CCCN1C(=O)Cc1cccs1
InChIInChI=1S/C17H17N3O4S/c21-16(11-14-3-2-10-25-14)19-9-1-4-15(19)17(22)18-12-5-7-13(8-6-12)20(23)24/h2-3,5-8,10,15H,1,4,9,11H2,(H,18,22)
InChIKeyJDYZWWFXEAAKGF-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.83
Rot. Bonds5

About N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide

N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 86839958) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID86839958
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CCCN1C(=O)Cc1cccs1
InChIInChI=1S/C17H17N3O4S/c21-16(11-14-3-2-10-25-14)19-9-1-4-15(19)17(22)18-12-5-7-13(8-6-12)20(23)24/h2-3,5-8,10,15H,1,4,9,11H2,(H,18,22)
InChIKeyJDYZWWFXEAAKGF-UHFFFAOYSA-N
XLogP2.83
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768918
1-(2-thiophen-2-ylacetyl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 86831977
(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 58768723
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 15735525
(2S)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 91612768
4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90349211
N-(1-adamantyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86839728
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid
CID 175130723
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658
(2S)-N-[(4-ethylphenyl)methyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 124721737
N-[2-[ethyl(methyl)amino]-2-oxoethyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 136532625

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide (CID 86839958) is N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C1CCCN1C(=O)Cc1cccs1.
What is the InChIKey of N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is JDYZWWFXEAAKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-16(11-14-3-2-10-25-14)19-9-1-4-15(19)17(22)18-12-5-7-13(8-6-12)20(23)24/h2-3,5-8,10,15H,1,4,9,11H2,(H,18,22).
What are the key properties of N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 86839958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).