(E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide

C15H19N3O3 — CID 104971706

IUPAC(E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC[C@H]1CCCN1
InChIInChI=1S/C15H19N3O3/c19-15(17-11-9-13-2-1-10-16-13)8-5-12-3-6-14(7-4-12)18(20)21/h3-8,13,16H,1-2,9-11H2,(H,17,19)/b8-5+/t13-/m1/s1
InChIKeyPLEHWPYTYYGNMU-OQHXTRMZSA-N
MW289.33 g/mol
LogP1.87
Rot. Bonds6

About (E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide

(E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide (PubChem CID 104971706) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide
PubChem CID104971706
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC[C@H]1CCCN1
InChIInChI=1S/C15H19N3O3/c19-15(17-11-9-13-2-1-10-16-13)8-5-12-3-6-14(7-4-12)18(20)21/h3-8,13,16H,1-2,9-11H2,(H,17,19)/b8-5+/t13-/m1/s1
InChIKeyPLEHWPYTYYGNMU-OQHXTRMZSA-N
XLogP1.87
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide
CID 104972055
(E)-3-(4-methoxyphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]prop-2-enamide
CID 104955250
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971622
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
(E)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 104971901
3-(4-chlorophenyl)-N-(pyrrolidin-2-ylmethyl)prop-2-enamide
CID 76946339
2-fluoro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971818
(Z)-3-(4-nitrophenyl)-N-[2-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92966725
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide (CID 104971706) is (E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC[C@H]1CCCN1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide?
The InChIKey is PLEHWPYTYYGNMU-OQHXTRMZSA-N. The full InChI is InChI=1S/C15H19N3O3/c19-15(17-11-9-13-2-1-10-16-13)8-5-12-3-6-14(7-4-12)18(20)21/h3-8,13,16H,1-2,9-11H2,(H,17,19)/b8-5+/t13-/m1/s1.
What are the key properties of (E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide has a molecular weight of 289.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 104971706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).