[(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone

C20H20N2O3 — CID 45141410

IUPAC[(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@H]1C[C@@H](/C=C/c2ccccc2)CN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O3/c1-15-13-17(8-7-16-5-3-2-4-6-16)14-21(15)20(23)18-9-11-19(12-10-18)22(24)25/h2-12,15,17H,13-14H2,1H3/b8-7+/t15-,17+/m0/s1
InChIKeyXSIMYKSFMDWIQA-CRLUXQHQSA-N
MW336.39 g/mol
LogP4.16
Rot. Bonds4

About [(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone

[(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 45141410) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID45141410
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@H]1C[C@@H](/C=C/c2ccccc2)CN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O3/c1-15-13-17(8-7-16-5-3-2-4-6-16)14-21(15)20(23)18-9-11-19(12-10-18)22(24)25/h2-12,15,17H,13-14H2,1H3/b8-7+/t15-,17+/m0/s1
InChIKeyXSIMYKSFMDWIQA-CRLUXQHQSA-N
XLogP4.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid
CID 122509850
[(2S,4S,5R)-4-hydroxy-2,5-dimethylpiperidin-1-yl]-phenylmethanone
CID 7329928
(3-methyl-4-phenylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 156633610
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
CID 13112672
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone
CID 40622070
[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone
CID 164740784
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 7289674
N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 20833660
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone (CID 45141410) is [(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone is C[C@H]1C[C@@H](/C=C/c2ccccc2)CN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is XSIMYKSFMDWIQA-CRLUXQHQSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-15-13-17(8-7-16-5-3-2-4-6-16)14-21(15)20(23)18-9-11-19(12-10-18)22(24)25/h2-12,15,17H,13-14H2,1H3/b8-7+/t15-,17+/m0/s1.
What are the key properties of [(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
[(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 336.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-methyl-4-[(E)-2-phenylethenyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 45141410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).