tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate

C16H25NO6 — CID 101032549

IUPACtert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)N1C(=O)C[C@@H](C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H25NO6/c1-9(2)7-11(15(21)22-6)17-12(18)8-10(13(17)19)14(20)23-16(3,4)5/h9-11H,7-8H2,1-6H3/t10-,11+/m1/s1
InChIKeyNHZHACLXERRWHU-MNOVXSKESA-N
MW327.38 g/mol
LogP1.29
Rot. Bonds5

About tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate

tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate (PubChem CID 101032549) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate
PubChem CID101032549
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Nametert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)N1C(=O)C[C@@H](C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H25NO6/c1-9(2)7-11(15(21)22-6)17-12(18)8-10(13(17)19)14(20)23-16(3,4)5/h9-11H,7-8H2,1-6H3/t10-,11+/m1/s1
InChIKeyNHZHACLXERRWHU-MNOVXSKESA-N
XLogP1.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate (CID 101032549) is tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate is COC(=O)[C@H](CC(C)C)N1C(=O)C[C@@H](C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is NHZHACLXERRWHU-MNOVXSKESA-N. The full InChI is InChI=1S/C16H25NO6/c1-9(2)7-11(15(21)22-6)17-12(18)8-10(13(17)19)14(20)23-16(3,4)5/h9-11H,7-8H2,1-6H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate?
tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 101032549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).