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

C12H21NO5 — CID 10912231

IUPAC1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-8(10(14)17-5)6-7-9(13)16-4/h8-9H,6-7H2,1-5H3/t8-,9?/m0/s1
InChIKeyLHYPVPVUVYIWBX-IENPIDJESA-N
MW259.30 g/mol
LogP1.53
Rot. Bonds2

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

1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate (PubChem CID 10912231) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
PubChem CID10912231
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-8(10(14)17-5)6-7-9(13)16-4/h8-9H,6-7H2,1-5H3/t8-,9?/m0/s1
InChIKeyLHYPVPVUVYIWBX-IENPIDJESA-N
XLogP1.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.53
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-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate (CID 10912231) is 1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCC(OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is LHYPVPVUVYIWBX-IENPIDJESA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-8(10(14)17-5)6-7-9(13)16-4/h8-9H,6-7H2,1-5H3/t8-,9?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.53, 2 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-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10912231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).