ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

C38H59NO5 — CID 68880831

IUPACethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1C(O)(c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C38H59NO5/c1-16-44-33(40)39-19-17-18-30(39)38(41,24-20-26(34(2,3)4)31(42-14)27(21-24)35(5,6)7)25-22-28(36(8,9)10)32(43-15)29(23-25)37(11,12)13/h20-23,30,41H,16-19H2,1-15H3
InChIKeyQDMMBVMWIBHQMY-UHFFFAOYSA-N
MW609.89 g/mol
LogP8.75
Rot. Bonds6

About ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 68880831) has the molecular formula C38H59NO5 and a molecular weight of 609.89 g/mol. Its IUPAC name is ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID68880831
Molecular FormulaC38H59NO5
Molecular Weight609.89 g/mol
Exact Mass609.44
IUPAC Nameethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1C(O)(c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C38H59NO5/c1-16-44-33(40)39-19-17-18-30(39)38(41,24-20-26(34(2,3)4)31(42-14)27(21-24)35(5,6)7)25-22-28(36(8,9)10)32(43-15)29(23-25)37(11,12)13/h20-23,30,41H,16-19H2,1-15H3
InChIKeyQDMMBVMWIBHQMY-UHFFFAOYSA-N
XLogP8.75
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.89
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 68880831) is ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1C(O)(c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is QDMMBVMWIBHQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59NO5/c1-16-44-33(40)39-19-17-18-30(39)38(41,24-20-26(34(2,3)4)31(42-14)27(21-24)35(5,6)7)25-22-28(36(8,9)10)32(43-15)29(23-25)37(11,12)13/h20-23,30,41H,16-19H2,1-15H3.
What are the key properties of ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 609.89 g/mol, XLogP of 8.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68880831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).