tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol

C38H51NO8 — CID 142063902

IUPACtert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol
SMILESCCCc1c(OCCCOc2ccc(C3CCCN3C(=O)OC(C)(C)C)cc2CC)cccc1Oc1ccccc1C(=O)OC.CO
InChIInChI=1S/C37H47NO7.CH4O/c1-7-14-28-32(18-11-19-33(28)44-34-17-10-9-15-29(34)35(39)41-6)43-24-13-23-42-31-21-20-27(25-26(31)8-2)30-16-12-22-38(30)36(40)45-37(3,4)5;1-2/h9-11,15,17-21,25,30H,7-8,12-14,16,22-24H2,1-6H3;2H,1H3
InChIKeyVHOLSHJGSBJNKE-UHFFFAOYSA-N
MW649.83 g/mol
LogP8.31
Rot. Bonds13

About tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol

tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol (PubChem CID 142063902) has the molecular formula C38H51NO8 and a molecular weight of 649.83 g/mol. Its IUPAC name is tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol
PubChem CID142063902
Molecular FormulaC38H51NO8
Molecular Weight649.83 g/mol
Exact Mass649.36
IUPAC Nametert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol
SMILESCCCc1c(OCCCOc2ccc(C3CCCN3C(=O)OC(C)(C)C)cc2CC)cccc1Oc1ccccc1C(=O)OC.CO
InChIInChI=1S/C37H47NO7.CH4O/c1-7-14-28-32(18-11-19-33(28)44-34-17-10-9-15-29(34)35(39)41-6)43-24-13-23-42-31-21-20-27(25-26(31)8-2)30-16-12-22-38(30)36(40)45-37(3,4)5;1-2/h9-11,15,17-21,25,30H,7-8,12-14,16,22-24H2,1-6H3;2H,1H3
InChIKeyVHOLSHJGSBJNKE-UHFFFAOYSA-N
XLogP8.31
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.83
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol?
The IUPAC name of tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol (CID 142063902) is tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol.
What is the SMILES notation for tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol?
The canonical SMILES for tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol is CCCc1c(OCCCOc2ccc(C3CCCN3C(=O)OC(C)(C)C)cc2CC)cccc1Oc1ccccc1C(=O)OC.CO.
What is the InChIKey of tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol?
The InChIKey is VHOLSHJGSBJNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47NO7.CH4O/c1-7-14-28-32(18-11-19-33(28)44-34-17-10-9-15-29(34)35(39)41-6)43-24-13-23-42-31-21-20-27(25-26(31)8-2)30-16-12-22-38(30)36(40)45-37(3,4)5;1-2/h9-11,15,17-21,25,30H,7-8,12-14,16,22-24H2,1-6H3;2H,1H3.
What are the key properties of tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol?
tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol has a molecular weight of 649.83 g/mol, XLogP of 8.31, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]phenyl]pyrrolidine-1-carboxylate;methanol is sourced from PubChem (CID 142063902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).