ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate

C15H18N2O4 — CID 132557380

IUPACethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O4/c1-2-21-15(18)8-6-12-5-7-13(14(11-12)17(19)20)16-9-3-4-10-16/h5-8,11H,2-4,9-10H2,1H3/b8-6+
InChIKeyFMXNOYSDMCRVPZ-SOFGYWHQSA-N
MW290.32 g/mol
LogP2.77
Rot. Bonds5

About ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate

ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate (PubChem CID 132557380) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
PubChem CID132557380
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O4/c1-2-21-15(18)8-6-12-5-7-13(14(11-12)17(19)20)16-9-3-4-10-16/h5-8,11H,2-4,9-10H2,1H3/b8-6+
InChIKeyFMXNOYSDMCRVPZ-SOFGYWHQSA-N
XLogP2.77
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
ethyl 3-[4-(2-cyclohexylimidazol-1-yl)-3-nitrophenyl]prop-2-enoate
CID 72540853
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl 3-(3-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 169480918
ethyl 3-(3-piperidin-1-ylphenyl)prop-2-enoate
CID 169480960
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 98479897
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
CID 170884816
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate (CID 132557380) is ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The InChIKey is FMXNOYSDMCRVPZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-21-15(18)8-6-12-5-7-13(14(11-12)17(19)20)16-9-3-4-10-16/h5-8,11H,2-4,9-10H2,1H3/b8-6+.
What are the key properties of ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate has a molecular weight of 290.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate is sourced from PubChem (CID 132557380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).