tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate

C19H25Cl2NO4 — CID 66687778

IUPACtert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate
SMILESCCOCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25Cl2NO4/c1-5-25-12-19(16(23)13-7-8-14(20)15(21)11-13)9-6-10-22(19)17(24)26-18(2,3)4/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyLUWXTPYAXFBGAA-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 66687778) has the molecular formula C19H25Cl2NO4 and a molecular weight of 402.32 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID66687778
Molecular FormulaC19H25Cl2NO4
Molecular Weight402.32 g/mol
Exact Mass401.12
IUPAC Nametert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate
SMILESCCOCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25Cl2NO4/c1-5-25-12-19(16(23)13-7-8-14(20)15(21)11-13)9-6-10-22(19)17(24)26-18(2,3)4/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyLUWXTPYAXFBGAA-UHFFFAOYSA-N
XLogP4.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate (CID 66687778) is tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate is CCOCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is LUWXTPYAXFBGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2NO4/c1-5-25-12-19(16(23)13-7-8-14(20)15(21)11-13)9-6-10-22(19)17(24)26-18(2,3)4/h7-8,11H,5-6,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 402.32 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dichlorobenzoyl)-2-(ethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66687778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).