(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid

C21H30ClN3O5 — CID 171688373

IUPAC(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid
SMILESCOCCN1C(=O)C[C@@H](C(=O)NCCN2CCCC2)[C@@H]1c1ccccc1Cl.O=CO
InChIInChI=1S/C20H28ClN3O3.CH2O2/c1-27-13-12-24-18(25)14-16(19(24)15-6-2-3-7-17(15)21)20(26)22-8-11-23-9-4-5-10-23;2-1-3/h2-3,6-7,16,19H,4-5,8-14H2,1H3,(H,22,26);1H,(H,2,3)/t16-,19+;/m1./s1
InChIKeyVGNHQGOAKAFIOT-VWJDFLIZSA-N
MW439.94 g/mol
LogP1.79
Rot. Bonds8

About (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid

(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid (PubChem CID 171688373) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid.

Molecular Properties

Compound Name(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid
PubChem CID171688373
Molecular FormulaC21H30ClN3O5
Molecular Weight439.94 g/mol
Exact Mass439.19
IUPAC Name(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid
SMILESCOCCN1C(=O)C[C@@H](C(=O)NCCN2CCCC2)[C@@H]1c1ccccc1Cl.O=CO
InChIInChI=1S/C20H28ClN3O3.CH2O2/c1-27-13-12-24-18(25)14-16(19(24)15-6-2-3-7-17(15)21)20(26)22-8-11-23-9-4-5-10-23;2-1-3/h2-3,6-7,16,19H,4-5,8-14H2,1H3,(H,22,26);1H,(H,2,3)/t16-,19+;/m1./s1
InChIKeyVGNHQGOAKAFIOT-VWJDFLIZSA-N
XLogP1.79
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid?
The IUPAC name of (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid (CID 171688373) is (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid.
What is the SMILES notation for (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid?
The canonical SMILES for (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid is COCCN1C(=O)C[C@@H](C(=O)NCCN2CCCC2)[C@@H]1c1ccccc1Cl.O=CO.
What is the InChIKey of (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid?
The InChIKey is VGNHQGOAKAFIOT-VWJDFLIZSA-N. The full InChI is InChI=1S/C20H28ClN3O3.CH2O2/c1-27-13-12-24-18(25)14-16(19(24)15-6-2-3-7-17(15)21)20(26)22-8-11-23-9-4-5-10-23;2-1-3/h2-3,6-7,16,19H,4-5,8-14H2,1H3,(H,22,26);1H,(H,2,3)/t16-,19+;/m1./s1.
What are the key properties of (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid?
(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid has a molecular weight of 439.94 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide;formic acid is sourced from PubChem (CID 171688373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).