3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid

C14H23NO6 — CID 175139351

IUPAC3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid
SMILESCC(OC1CCN(C(=O)O)C1)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-9(11(16)7-12(17)21-14(2,3)4)20-10-5-6-15(8-10)13(18)19/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyJFOULOIFHWRPDJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.44
Rot. Bonds5

About 3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid

3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 175139351) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID175139351
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid
SMILESCC(OC1CCN(C(=O)O)C1)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-9(11(16)7-12(17)21-14(2,3)4)20-10-5-6-15(8-10)13(18)19/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyJFOULOIFHWRPDJ-UHFFFAOYSA-N
XLogP1.44
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-1-amino-1-oxopropan-2-yl]oxypyrrolidine-1-carboxylic acid
CID 141278051
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxypiperidine-1-carboxylate
CID 146599014
(3R)-3-(2,2-dimethylpropylsulfonyloxy)pyrrolidine-1-carboxylic acid
CID 87292136
(3S)-3-(2,2-dimethylpropylsulfonyloxy)pyrrolidine-1-carboxylic acid
CID 87292695
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
(3R,4R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368050
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypiperidine-1-carboxylic acid
CID 146599300
(3R,4S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 91362762
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
(3S)-3-(dimethylcarbamoyloxy)pyrrolidine-1-carboxylic acid
CID 135304476
tert-butyl 2-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]acetate
CID 75444294

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid (CID 175139351) is 3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid is CC(OC1CCN(C(=O)O)C1)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of 3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is JFOULOIFHWRPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-9(11(16)7-12(17)21-14(2,3)4)20-10-5-6-15(8-10)13(18)19/h9-10H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid?
3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentan-2-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175139351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).