ethyl 1-formylpyrrolidine-2-carboxylate

C8H13NO3 — CID 18469486

IUPACethyl 1-formylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C=O
InChIInChI=1S/C8H13NO3/c1-2-12-8(11)7-4-3-5-9(7)6-10/h6-7H,2-5H2,1H3
InChIKeyGOTWBASVICJTIX-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.17
Rot. Bonds3

About ethyl 1-formylpyrrolidine-2-carboxylate

ethyl 1-formylpyrrolidine-2-carboxylate (PubChem CID 18469486) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 1-formylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-formylpyrrolidine-2-carboxylate
PubChem CID18469486
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 1-formylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C=O
InChIInChI=1S/C8H13NO3/c1-2-12-8(11)7-4-3-5-9(7)6-10/h6-7H,2-5H2,1H3
InChIKeyGOTWBASVICJTIX-UHFFFAOYSA-N
XLogP0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.17
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

ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate
CID 121013040
ethanamine;ethane;(2S)-1-formylpyrrolidine-2-carboxamide
CID 143879707
ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
CID 10965477
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
ethyl (2R)-1-prop-2-enoylpiperidine-2-carboxylate
CID 121255112
CID 59417753
CID 59417753
(5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate
CID 166813009
ethyl 1-(2-ethoxyethyl)pyrrolidine-2-carboxylate
CID 62028361
(2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate
CID 165349519

Frequently Asked Questions

What is the IUPAC name of ethyl 1-formylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-formylpyrrolidine-2-carboxylate (CID 18469486) is ethyl 1-formylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-formylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-formylpyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C=O.
What is the InChIKey of ethyl 1-formylpyrrolidine-2-carboxylate?
The InChIKey is GOTWBASVICJTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-12-8(11)7-4-3-5-9(7)6-10/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 1-formylpyrrolidine-2-carboxylate?
ethyl 1-formylpyrrolidine-2-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-formylpyrrolidine-2-carboxylate is sourced from PubChem (CID 18469486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).