ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate

C14H23NO4 — CID 76804679

IUPACditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-13(2,3)18-11(16)10-8-7-9-15(10)12(17)19-14(4,5)6/h7,9-10H,8H2,1-6H3
InChIKeyJTVVEDNAXIRUNL-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.85
Rot. Bonds1

About ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate

ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate (PubChem CID 76804679) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate
PubChem CID76804679
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-13(2,3)18-11(16)10-8-7-9-15(10)12(17)19-14(4,5)6/h7,9-10H,8H2,1-6H3
InChIKeyJTVVEDNAXIRUNL-UHFFFAOYSA-N
XLogP2.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
CID 11173242
tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 171048922
tert-butyl 2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 118329389
tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate;bis(tert-butyl (2R)-2-methyl-2,3-dihydropyrrole-1-carboxylate);formamide
CID 158217220
tert-butyl 2-formyloxy-2,3-dihydropyrrole-1-carboxylate
CID 174840532
tert-butyl 2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 66545572
zinc;chloro(iodo)methane;ditert-butyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;ditert-butyl (2R)-2,3-dihydropyrrole-1,2-dicarboxylate;ditert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;ethane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 158314011
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
CID 10852705
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 167528401
ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
CID 166441093
2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 141152597

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate (CID 76804679) is ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CC=CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is JTVVEDNAXIRUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)18-11(16)10-8-7-9-15(10)12(17)19-14(4,5)6/h7,9-10H,8H2,1-6H3.
What are the key properties of ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate?
ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 76804679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).