(1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate

C19H23Cl2NO4 — CID 86815129

IUPAC(1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate
SMILESCCN1CC(COC(=O)C2CCCOC2c2ccc(Cl)cc2Cl)CC1=O
InChIInChI=1S/C19H23Cl2NO4/c1-2-22-10-12(8-17(22)23)11-26-19(24)15-4-3-7-25-18(15)14-6-5-13(20)9-16(14)21/h5-6,9,12,15,18H,2-4,7-8,10-11H2,1H3
InChIKeyIWODEHAKYHPSOC-UHFFFAOYSA-N
MW400.30 g/mol
LogP3.87
Rot. Bonds5

About (1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate

(1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate (PubChem CID 86815129) has the molecular formula C19H23Cl2NO4 and a molecular weight of 400.30 g/mol. Its IUPAC name is (1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate.

Molecular Properties

Compound Name(1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate
PubChem CID86815129
Molecular FormulaC19H23Cl2NO4
Molecular Weight400.30 g/mol
Exact Mass399.10
IUPAC Name(1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate
SMILESCCN1CC(COC(=O)C2CCCOC2c2ccc(Cl)cc2Cl)CC1=O
InChIInChI=1S/C19H23Cl2NO4/c1-2-22-10-12(8-17(22)23)11-26-19(24)15-4-3-7-25-18(15)14-6-5-13(20)9-16(14)21/h5-6,9,12,15,18H,2-4,7-8,10-11H2,1H3
InChIKeyIWODEHAKYHPSOC-UHFFFAOYSA-N
XLogP3.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate?
The IUPAC name of (1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate (CID 86815129) is (1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate.
What is the SMILES notation for (1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate?
The canonical SMILES for (1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate is CCN1CC(COC(=O)C2CCCOC2c2ccc(Cl)cc2Cl)CC1=O.
What is the InChIKey of (1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate?
The InChIKey is IWODEHAKYHPSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO4/c1-2-22-10-12(8-17(22)23)11-26-19(24)15-4-3-7-25-18(15)14-6-5-13(20)9-16(14)21/h5-6,9,12,15,18H,2-4,7-8,10-11H2,1H3.
What are the key properties of (1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate?
(1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate has a molecular weight of 400.30 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate is sourced from PubChem (CID 86815129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).