tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate

C19H26Cl2N2O4 — CID 142633764

IUPACtert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(CNC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H26Cl2N2O4/c1-19(2,3)27-18(25)23-9-5-6-15(23)17(24)22-11-16(26-4)13-8-7-12(20)10-14(13)21/h7-8,10,15-16H,5-6,9,11H2,1-4H3,(H,22,24)
InChIKeyVJTJMTCEYITKHO-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 142633764) has the molecular formula C19H26Cl2N2O4 and a molecular weight of 417.33 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID142633764
Molecular FormulaC19H26Cl2N2O4
Molecular Weight417.33 g/mol
Exact Mass416.13
IUPAC Nametert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(CNC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H26Cl2N2O4/c1-19(2,3)27-18(25)23-9-5-6-15(23)17(24)22-11-16(26-4)13-8-7-12(20)10-14(13)21/h7-8,10,15-16H,5-6,9,11H2,1-4H3,(H,22,24)
InChIKeyVJTJMTCEYITKHO-UHFFFAOYSA-N
XLogP4.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 142633764) is tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate is COC(CNC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VJTJMTCEYITKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O4/c1-19(2,3)27-18(25)23-9-5-6-15(23)17(24)22-11-16(26-4)13-8-7-12(20)10-14(13)21/h7-8,10,15-16H,5-6,9,11H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 417.33 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142633764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).