1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate

C20H32N2O7 — CID 14237873

IUPAC1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O7/c1-19(2,3)28-17(25)21-11-7-9-13(21)15(23)27-16(24)14-10-8-12-22(14)18(26)29-20(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyJKAAHFHXTOGATB-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.86
Rot. Bonds2

About 1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate (PubChem CID 14237873) has the molecular formula C20H32N2O7 and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
PubChem CID14237873
Molecular FormulaC20H32N2O7
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O7/c1-19(2,3)28-17(25)21-11-7-9-13(21)15(23)27-16(24)14-10-8-12-22(14)18(26)29-20(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyJKAAHFHXTOGATB-UHFFFAOYSA-N
XLogP2.86
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
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

1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-(piperidine-4-carbonyl) pyrrolidine-1,2-dicarboxylate
CID 118918517
sodium tris[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy]boranuide
CID 23679383
1-O-tert-butyl 2-O-cyclopentyl pyrrolidine-1,2-dicarboxylate
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tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
CID 155769942
CID 155769942
1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate
CID 73010431
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate (CID 14237873) is 1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)OC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate?
The InChIKey is JKAAHFHXTOGATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O7/c1-19(2,3)28-17(25)21-11-7-9-13(21)15(23)27-16(24)14-10-8-12-22(14)18(26)29-20(4,5)6/h13-14H,7-12H2,1-6H3.
What are the key properties of 1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 412.48 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 14237873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).