methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

C22H24N2O4 — CID 67158408

IUPACmethyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C2CCCN2CCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H24N2O4/c1-28-22(25)13-8-17-4-9-19(10-5-17)21-3-2-15-23(21)16-14-18-6-11-20(12-7-18)24(26)27/h4-13,21H,2-3,14-16H2,1H3
InChIKeyUJYIQEDMTZBUTM-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.16
Rot. Bonds7

About methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (PubChem CID 67158408) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
PubChem CID67158408
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C2CCCN2CCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H24N2O4/c1-28-22(25)13-8-17-4-9-19(10-5-17)21-3-2-15-23(21)16-14-18-6-11-20(12-7-18)24(26)27/h4-13,21H,2-3,14-16H2,1H3
InChIKeyUJYIQEDMTZBUTM-UHFFFAOYSA-N
XLogP4.16
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.16
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 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate
CID 76728697
methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 67158837
methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 68632217
methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 67158856
methyl 3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 67158858
methyl (E)-3-[4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)piperidin-2-yl]phenyl]prop-2-enoate
CID 67159205
1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 47070656
(E)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 86954977
methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 173050142
[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926955
N-hydroxy-3-[4-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 74959589
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (CID 67158408) is methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C2CCCN2CCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The InChIKey is UJYIQEDMTZBUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-28-22(25)13-8-17-4-9-19(10-5-17)21-3-2-15-23(21)16-14-18-6-11-20(12-7-18)24(26)27/h4-13,21H,2-3,14-16H2,1H3.
What are the key properties of methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 67158408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).