(E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one

C18H22FN3O3 — CID 95616198

IUPAC(E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1[N+](=O)[O-])N1CCC[C@H](N2CCCC2)C1
InChIInChI=1S/C18H22FN3O3/c19-15-7-5-14(17(12-15)22(24)25)6-8-18(23)21-11-3-4-16(13-21)20-9-1-2-10-20/h5-8,12,16H,1-4,9-11,13H2/b8-6+/t16-/m0/s1
InChIKeyVTUYVCDTEIVEHN-BVBGJJFLSA-N
MW347.39 g/mol
LogP2.83
Rot. Bonds4

About (E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one

(E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 95616198) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
PubChem CID95616198
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1[N+](=O)[O-])N1CCC[C@H](N2CCCC2)C1
InChIInChI=1S/C18H22FN3O3/c19-15-7-5-14(17(12-15)22(24)25)6-8-18(23)21-11-3-4-16(13-21)20-9-1-2-10-20/h5-8,12,16H,1-4,9-11,13H2/b8-6+/t16-/m0/s1
InChIKeyVTUYVCDTEIVEHN-BVBGJJFLSA-N
XLogP2.83
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
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

1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 103599105
(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 98513021
3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 111105291
(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 98479688
3-(2,4-difluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 91413237
(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95336608
(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616214
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 103598334
(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997859
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95333696
3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 103599089
methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
CID 95341212

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one (CID 95616198) is (E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1[N+](=O)[O-])N1CCC[C@H](N2CCCC2)C1.
What is the InChIKey of (E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is VTUYVCDTEIVEHN-BVBGJJFLSA-N. The full InChI is InChI=1S/C18H22FN3O3/c19-15-7-5-14(17(12-15)22(24)25)6-8-18(23)21-11-3-4-16(13-21)20-9-1-2-10-20/h5-8,12,16H,1-4,9-11,13H2/b8-6+/t16-/m0/s1.
What are the key properties of (E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one?
(E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 347.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 95616198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).