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

C13H22N2O5 — CID 58812260

IUPAC1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](C(N)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-5-19-11(17)9-7-6-8(10(14)16)15(9)12(18)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H2,14,16)/t8-,9+/m1/s1
InChIKeyPBDQGOSNKKFBEO-BDAKNGLRSA-N
MW286.33 g/mol
LogP0.80
Rot. Bonds3

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

1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate (PubChem CID 58812260) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
PubChem CID58812260
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](C(N)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-5-19-11(17)9-7-6-8(10(14)16)15(9)12(18)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H2,14,16)/t8-,9+/m1/s1
InChIKeyPBDQGOSNKKFBEO-BDAKNGLRSA-N
XLogP0.80
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
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,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate (CID 58812260) is 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC[C@H](C(N)=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate?
The InChIKey is PBDQGOSNKKFBEO-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-5-19-11(17)9-7-6-8(10(14)16)15(9)12(18)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H2,14,16)/t8-,9+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate has a molecular weight of 286.33 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 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,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58812260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).