prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate

C21H24ClN3O4S — CID 70684287

IUPACprop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C21H24ClN3O4S/c1-2-11-29-21(26)24-10-9-17(14-24)13-23(12-16-3-5-18(22)6-4-16)15-19-7-8-20(30-19)25(27)28/h2-8,17H,1,9-15H2
InChIKeyUFRUPQVJSWIPPX-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.96
Rot. Bonds9

About prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate

prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 70684287) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID70684287
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Nameprop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C21H24ClN3O4S/c1-2-11-29-21(26)24-10-9-17(14-24)13-23(12-16-3-5-18(22)6-4-16)15-19-7-8-20(30-19)25(27)28/h2-8,17H,1,9-15H2
InChIKeyUFRUPQVJSWIPPX-UHFFFAOYSA-N
XLogP4.96
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate (CID 70684287) is prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1.
What is the InChIKey of prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UFRUPQVJSWIPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-2-11-29-21(26)24-10-9-17(14-24)13-23(12-16-3-5-18(22)6-4-16)15-19-7-8-20(30-19)25(27)28/h2-8,17H,1,9-15H2.
What are the key properties of prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 449.96 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70684287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).