ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate

C20H33NO7 — CID 15516009

IUPACditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H33NO7/c1-18(2,3)26-14(22)11-12-10-13(16(24)27-19(4,5)6)21(15(12)23)17(25)28-20(7,8)9/h12-13H,10-11H2,1-9H3/t12-,13+/m1/s1
InChIKeyMJJGCFCFKCTJIR-OLZOCXBDSA-N
MW399.48 g/mol
LogP3.21
Rot. Bonds3

About ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 15516009) has the molecular formula C20H33NO7 and a molecular weight of 399.48 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID15516009
Molecular FormulaC20H33NO7
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Nameditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H33NO7/c1-18(2,3)26-14(22)11-12-10-13(16(24)27-19(4,5)6)21(15(12)23)17(25)28-20(7,8)9/h12-13H,10-11H2,1-9H3/t12-,13+/m1/s1
InChIKeyMJJGCFCFKCTJIR-OLZOCXBDSA-N
XLogP3.21
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11594589
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
ditert-butyl (2S,4R)-4-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 11727161
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 101213409
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 170014555
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 58451499
1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 10959394
tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
CID 68666088
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-but-2-ynyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11793581

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 15516009) is ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is MJJGCFCFKCTJIR-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H33NO7/c1-18(2,3)26-14(22)11-12-10-13(16(24)27-19(4,5)6)21(15(12)23)17(25)28-20(7,8)9/h12-13H,10-11H2,1-9H3/t12-,13+/m1/s1.
What are the key properties of ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 399.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15516009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).