1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate

C13H23NO5 — CID 10445972

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCC(OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-6-18-11(15)9-7-8-10(17-5)14(9)12(16)19-13(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1
InChIKeyFCXVFLKZKFYVFC-RGURZIINSA-N
MW273.33 g/mol
LogP1.92
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate (PubChem CID 10445972) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
PubChem CID10445972
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCC(OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-6-18-11(15)9-7-8-10(17-5)14(9)12(16)19-13(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1
InChIKeyFCXVFLKZKFYVFC-RGURZIINSA-N
XLogP1.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate (CID 10445972) is 1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CCC(OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is FCXVFLKZKFYVFC-RGURZIINSA-N. The full InChI is InChI=1S/C13H23NO5/c1-6-18-11(15)9-7-8-10(17-5)14(9)12(16)19-13(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10445972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).