3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate

C18H23NO5 — CID 174657730

IUPAC3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate
SMILESCc1cc(C(=O)OC(=O)N2CCCC2)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23NO5/c1-12-9-13(11-14(10-12)16(21)24-18(2,3)4)15(20)23-17(22)19-7-5-6-8-19/h9-11H,5-8H2,1-4H3
InChIKeyFICQJRHZTRTMNX-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.32
Rot. Bonds2

About 3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate

3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate (PubChem CID 174657730) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate
PubChem CID174657730
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate
SMILESCc1cc(C(=O)OC(=O)N2CCCC2)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23NO5/c1-12-9-13(11-14(10-12)16(21)24-18(2,3)4)15(20)23-17(22)19-7-5-6-8-19/h9-11H,5-8H2,1-4H3
InChIKeyFICQJRHZTRTMNX-UHFFFAOYSA-N
XLogP3.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174657732
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate
CID 123814267
tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate
CID 122152338
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
CID 15418755

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate (CID 174657730) is 3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate is Cc1cc(C(=O)OC(=O)N2CCCC2)cc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of 3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate?
The InChIKey is FICQJRHZTRTMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12-9-13(11-14(10-12)16(21)24-18(2,3)4)15(20)23-17(22)19-7-5-6-8-19/h9-11H,5-8H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate?
3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 174657730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).