ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate

C11H19NO3 — CID 171623849

IUPACethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(C=O)N1C(C)C
InChIInChI=1S/C11H19NO3/c1-4-15-11(14)10-6-5-9(7-13)12(10)8(2)3/h7-10H,4-6H2,1-3H3
InChIKeySGCHFCCYXJUBBH-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.99
Rot. Bonds4

About ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate

ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 171623849) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID171623849
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(C=O)N1C(C)C
InChIInChI=1S/C11H19NO3/c1-4-15-11(14)10-6-5-9(7-13)12(10)8(2)3/h7-10H,4-6H2,1-3H3
InChIKeySGCHFCCYXJUBBH-UHFFFAOYSA-N
XLogP0.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.99
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

ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate;methoxyethane
CID 171623848
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate
CID 170594848
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
ethyl 1-formylpyrrolidine-2-carboxylate
CID 18469486
ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate
CID 15552371
ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate
CID 7272310
ethyl 1-methoxyazetidine-2-carboxylate
CID 559398
ethyl 1-(2-hydroxypropyl)piperidine-2-carboxylate
CID 115538768
ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate
CID 162684449
ethyl (2R)-1-prop-2-enoylpiperidine-2-carboxylate
CID 121255112
ethyl 1-cyclopentylaziridine-2-carboxylate
CID 117009956

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate (CID 171623849) is ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate is CCOC(=O)C1CCC(C=O)N1C(C)C.
What is the InChIKey of ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is SGCHFCCYXJUBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-15-11(14)10-6-5-9(7-13)12(10)8(2)3/h7-10H,4-6H2,1-3H3.
What are the key properties of ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate?
ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 171623849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).