methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate

C14H16N2O4 — CID 10107487

IUPACmethyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(=C/N1CCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O4/c1-20-14(17)12(10-15-8-4-5-9-15)11-6-2-3-7-13(11)16(18)19/h2-3,6-7,10H,4-5,8-9H2,1H3/b12-10+
InChIKeyVJVRTOPUNWHUOU-ZRDIBKRKSA-N
MW276.29 g/mol
LogP2.20
Rot. Bonds4

About methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate

methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate (PubChem CID 10107487) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate
PubChem CID10107487
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(=C/N1CCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O4/c1-20-14(17)12(10-15-8-4-5-9-15)11-6-2-3-7-13(11)16(18)19/h2-3,6-7,10H,4-5,8-9H2,1H3/b12-10+
InChIKeyVJVRTOPUNWHUOU-ZRDIBKRKSA-N
XLogP2.20
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.20
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

methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate
CID 71744956
methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate
CID 54770542
2-nitro-N-piperidin-1-ylbenzamide
CID 17163930
benzene;2-nitrobenzoic acid
CID 19891435
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5181244
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
2-nitro-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 94671216
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
CID 27757654
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate?
The IUPAC name of methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate (CID 10107487) is methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate?
The canonical SMILES for methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate is COC(=O)/C(=C/N1CCCC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate?
The InChIKey is VJVRTOPUNWHUOU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-20-14(17)12(10-15-8-4-5-9-15)11-6-2-3-7-13(11)16(18)19/h2-3,6-7,10H,4-5,8-9H2,1H3/b12-10+.
What are the key properties of methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate?
methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate has a molecular weight of 276.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate is sourced from PubChem (CID 10107487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).