4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate

C15H25NO6 — CID 10990687

IUPAC4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C(=O)OC(C)(C)C)CN1
InChIInChI=1S/C15H25NO6/c1-6-20-12(18)15(13(19)21-7-2)8-10(9-16-15)11(17)22-14(3,4)5/h10,16H,6-9H2,1-5H3
InChIKeyVPXRZAUFOMJYDI-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.80
Rot. Bonds5

About 4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate

4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate (PubChem CID 10990687) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate
PubChem CID10990687
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C(=O)OC(C)(C)C)CN1
InChIInChI=1S/C15H25NO6/c1-6-20-12(18)15(13(19)21-7-2)8-10(9-16-15)11(17)22-14(3,4)5/h10,16H,6-9H2,1-5H3
InChIKeyVPXRZAUFOMJYDI-UHFFFAOYSA-N
XLogP0.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methylpyrrolidine-2,4-dicarboxylate
CID 141036690
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (3S)-1-azaspiro[2.4]heptane-5-carboxylate
CID 155229416
tert-butyl 1,9-diazaspiro[5.5]undecane-3-carboxylate
CID 71307754
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
ethyl 2-azabicyclo[2.1.1]hexane-1-carboxylate;hydrochloride
CID 122164494
ethyl (2R,3S,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 10924119
ethyl (2R,3R,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 11044328
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
tert-butyl (1R,2R,4S)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 118011942
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
tert-butyl (3R)-5-oxopyrrolidine-3-carboxylate
CID 124575955

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate (CID 10990687) is 4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C(=O)OC(C)(C)C)CN1.
What is the InChIKey of 4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate?
The InChIKey is VPXRZAUFOMJYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-6-20-12(18)15(13(19)21-7-2)8-10(9-16-15)11(17)22-14(3,4)5/h10,16H,6-9H2,1-5H3.
What are the key properties of 4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate?
4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate has a molecular weight of 315.37 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate is sourced from PubChem (CID 10990687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).