ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate

C15H27NO5 — CID 10424951

IUPACditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
SMILESCOC1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-14(2,3)20-12(17)10-8-9-11(19-7)16(10)13(18)21-15(4,5)6/h10-11H,8-9H2,1-7H3/t10-,11?/m0/s1
InChIKeyQNAATGUUOVFIKV-VUWPPUDQSA-N
MW301.38 g/mol
LogP2.70
Rot. Bonds2

About ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate

ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate (PubChem CID 10424951) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
PubChem CID10424951
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nameditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
SMILESCOC1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-14(2,3)20-12(17)10-8-9-11(19-7)16(10)13(18)21-15(4,5)6/h10-11H,8-9H2,1-7H3/t10-,11?/m0/s1
InChIKeyQNAATGUUOVFIKV-VUWPPUDQSA-N
XLogP2.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate (CID 10424951) is ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate is COC1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is QNAATGUUOVFIKV-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H27NO5/c1-14(2,3)20-12(17)10-8-9-11(19-7)16(10)13(18)21-15(4,5)6/h10-11H,8-9H2,1-7H3/t10-,11?/m0/s1.
What are the key properties of ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 301.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10424951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).