(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one

C18H23N3O3 — CID 98513021

IUPAC(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1cccc([N+](=O)[O-])c1)N1CCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C18H23N3O3/c22-18(9-8-15-5-3-6-16(13-15)21(23)24)20-12-4-7-17(14-20)19-10-1-2-11-19/h3,5-6,8-9,13,17H,1-2,4,7,10-12,14H2/b9-8-/t17-/m1/s1
InChIKeyJJIDRIXCRMATSZ-XZVRFQMRSA-N
MW329.40 g/mol
LogP2.69
Rot. Bonds4

About (Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one

(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 98513021) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
PubChem CID98513021
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1cccc([N+](=O)[O-])c1)N1CCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C18H23N3O3/c22-18(9-8-15-5-3-6-16(13-15)21(23)24)20-12-4-7-17(14-20)19-10-1-2-11-19/h3,5-6,8-9,13,17H,1-2,4,7,10-12,14H2/b9-8-/t17-/m1/s1
InChIKeyJJIDRIXCRMATSZ-XZVRFQMRSA-N
XLogP2.69
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.69
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

3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one
CID 175757597
1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one
CID 71848093
ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate
CID 94140903
(E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 95616198
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 103598334
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one (CID 98513021) is (Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one is O=C(/C=C\c1cccc([N+](=O)[O-])c1)N1CCC[C@@H](N2CCCC2)C1.
What is the InChIKey of (Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is JJIDRIXCRMATSZ-XZVRFQMRSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-18(9-8-15-5-3-6-16(13-15)21(23)24)20-12-4-7-17(14-20)19-10-1-2-11-19/h3,5-6,8-9,13,17H,1-2,4,7,10-12,14H2/b9-8-/t17-/m1/s1.
What are the key properties of (Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one?
(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 329.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 98513021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).