tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate

C12H19NO4 — CID 143508321

IUPACtert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(C=O)CC=O
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-4-5-12(13,9-15)6-8-14/h8-9H,4-7H2,1-3H3
InChIKeyTZMMZWNAAHVHMP-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.54
Rot. Bonds3

About tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate

tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 143508321) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID143508321
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(C=O)CC=O
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-4-5-12(13,9-15)6-8-14/h8-9H,4-7H2,1-3H3
InChIKeyTZMMZWNAAHVHMP-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
CID 130067790
tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
1-O-tert-butyl 2-O-methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate
CID 70700837
tert-butyl 1-oxa-8-azaspiro[3.4]octane-8-carboxylate
CID 71669234
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 2-(aminomethyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 119030894
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate
CID 6950456
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22556536
2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69097894
tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate
CID 177311829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate (CID 143508321) is tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1(C=O)CC=O.
What is the InChIKey of tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is TZMMZWNAAHVHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-4-5-12(13,9-15)6-8-14/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 143508321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).