[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

C17H20N2O5 — CID 7852611

IUPAC[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H20N2O5/c1-13(17(21)18-11-3-2-4-12-18)24-16(20)10-7-14-5-8-15(9-6-14)19(22)23/h5-10,13H,2-4,11-12H2,1H3/b10-7+/t13-/m0/s1
InChIKeyYTYYDQVPIKJGSM-RSPDNQDQSA-N
MW332.36 g/mol
LogP2.55
Rot. Bonds5

About [(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7852611) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7852611
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H20N2O5/c1-13(17(21)18-11-3-2-4-12-18)24-16(20)10-7-14-5-8-15(9-6-14)19(22)23/h5-10,13H,2-4,11-12H2,1H3/b10-7+/t13-/m0/s1
InChIKeyYTYYDQVPIKJGSM-RSPDNQDQSA-N
XLogP2.55
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 55417899
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 8790147
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852595
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 11917662
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860598
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852691
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852584
[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852657
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7852611) is [(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1.
What is the InChIKey of [(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is YTYYDQVPIKJGSM-RSPDNQDQSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-13(17(21)18-11-3-2-4-12-18)24-16(20)10-7-14-5-8-15(9-6-14)19(22)23/h5-10,13H,2-4,11-12H2,1H3/b10-7+/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 332.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7852611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).