methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride

C17H24Cl2N2O4 — CID 66870966

IUPACmethyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride
SMILESC=CCOC(=O)CNC1CC(C(=O)OC)N(c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C17H22N2O4.2ClH/c1-3-9-23-16(20)11-18-13-10-15(17(21)22-2)19(12-13)14-7-5-4-6-8-14;;/h3-8,13,15,18H,1,9-12H2,2H3;2*1H
InChIKeyYAWWMRDCOVASFG-UHFFFAOYSA-N
MW391.30 g/mol
LogP1.97
Rot. Bonds7

About methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride

methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride (PubChem CID 66870966) has the molecular formula C17H24Cl2N2O4 and a molecular weight of 391.30 g/mol. Its IUPAC name is methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride
PubChem CID66870966
Molecular FormulaC17H24Cl2N2O4
Molecular Weight391.30 g/mol
Exact Mass390.11
IUPAC Namemethyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride
SMILESC=CCOC(=O)CNC1CC(C(=O)OC)N(c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C17H22N2O4.2ClH/c1-3-9-23-16(20)11-18-13-10-15(17(21)22-2)19(12-13)14-7-5-4-6-8-14;;/h3-8,13,15,18H,1,9-12H2,2H3;2*1H
InChIKeyYAWWMRDCOVASFG-UHFFFAOYSA-N
XLogP1.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride?
The IUPAC name of methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride (CID 66870966) is methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride?
The canonical SMILES for methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride is C=CCOC(=O)CNC1CC(C(=O)OC)N(c2ccccc2)C1.Cl.Cl.
What is the InChIKey of methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride?
The InChIKey is YAWWMRDCOVASFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4.2ClH/c1-3-9-23-16(20)11-18-13-10-15(17(21)22-2)19(12-13)14-7-5-4-6-8-14;;/h3-8,13,15,18H,1,9-12H2,2H3;2*1H.
What are the key properties of methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride?
methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride has a molecular weight of 391.30 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 66870966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).