ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate

C16H27NO5 — CID 91565837

IUPACditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC[C@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@]1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-10-9-11(18)17(13(20)22-15(5,6)7)16(10,8)12(19)21-14(2,3)4/h10H,9H2,1-8H3/t10-,16-/m0/s1
InChIKeyGEEQBIVNTSCFMG-QFYYESIMSA-N
MW313.39 g/mol
LogP2.89
Rot. Bonds1

About ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 91565837) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID91565837
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nameditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC[C@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@]1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-10-9-11(18)17(13(20)22-15(5,6)7)16(10,8)12(19)21-14(2,3)4/h10H,9H2,1-8H3/t10-,16-/m0/s1
InChIKeyGEEQBIVNTSCFMG-QFYYESIMSA-N
XLogP2.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-Di-tert-butyl 2-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 66982058
ditert-butyl (2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidine-1,2-dicarboxylate
CID 177853143
Di-tert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 15381579
Methyl (2S,4S)-1-(tert-butoxycarbonyl)-4-methylpyroglutamate
CID 10967129
Di-tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11033891
ditert-butyl (2S,4R)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 15347045
ditert-butyl (2S)-4-(fluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 101735154
ditert-butyl (2S,3S,4S)-3-ethyl-4-fluoro-5-oxo-pyrrolidine-1,2-dicarboxylate
CID 169548100
ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11001500
2-Oxa-5-azaspiro[3.4]octane-5-carboxylic acid, 1,1-dimethyl-3,6-dioxo-, 1,1-dimethylethyl ester
CID 11414525
ditert-butyl (2S,4S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 21629690
ditert-butyl (2S,4R)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 21629691

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 91565837) is ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate is C[C@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@]1(C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is GEEQBIVNTSCFMG-QFYYESIMSA-N. The full InChI is InChI=1S/C16H27NO5/c1-10-9-11(18)17(13(20)22-15(5,6)7)16(10,8)12(19)21-14(2,3)4/h10H,9H2,1-8H3/t10-,16-/m0/s1.
What are the key properties of ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3S)-2,3-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91565837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).