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

C15H27NO4 — CID 10935013

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-14(2,3)11-9-8-10(12(17)19-7)16(11)13(18)20-15(4,5)6/h10-11H,8-9H2,1-7H3/t10-,11+/m0/s1
InChIKeyRWXRXJRQJMCONT-WDEREUQCSA-N
MW285.38 g/mol
LogP2.97
Rot. Bonds1

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

1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate (PubChem CID 10935013) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate
PubChem CID10935013
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-14(2,3)11-9-8-10(12(17)19-7)16(11)13(18)20-15(4,5)6/h10-11H,8-9H2,1-7H3/t10-,11+/m0/s1
InChIKeyRWXRXJRQJMCONT-WDEREUQCSA-N
XLogP2.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate (CID 10935013) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@H](C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate?
The InChIKey is RWXRXJRQJMCONT-WDEREUQCSA-N. The full InChI is InChI=1S/C15H27NO4/c1-14(2,3)11-9-8-10(12(17)19-7)16(11)13(18)20-15(4,5)6/h10-11H,8-9H2,1-7H3/t10-,11+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate has a molecular weight of 285.38 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-tert-butylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10935013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).