tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate

C12H21NO3 — CID 130067790

IUPACtert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
SMILESCCC1(C=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-12(9-14)7-6-8-13(12)10(15)16-11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyPKUDVSLAHAZCED-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate

tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate (PubChem CID 130067790) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
PubChem CID130067790
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
SMILESCCC1(C=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-12(9-14)7-6-8-13(12)10(15)16-11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyPKUDVSLAHAZCED-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 143508321
1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150937032
tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 2-(aminomethyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 119030894
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 134396492
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-ethylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91525373
1-O-tert-butyl 2-O-methyl 2-[(1-ethylcyclopropyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 118132080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate (CID 130067790) is tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate is CCC1(C=O)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate?
The InChIKey is PKUDVSLAHAZCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-12(9-14)7-6-8-13(12)10(15)16-11(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate?
tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 130067790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).