ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate

C10H17NO2 — CID 91586966

IUPACethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate
SMILESC=C(C)C1CCN[C@@H]1C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-4-13-10(12)9-8(7(2)3)5-6-11-9/h8-9,11H,2,4-6H2,1,3H3/t8?,9-/m0/s1
InChIKeyBTTOFKKRNATSEQ-GKAPJAKFSA-N
MW183.25 g/mol
LogP1.10
Rot. Bonds3

About ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate

ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate (PubChem CID 91586966) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate
PubChem CID91586966
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate
SMILESC=C(C)C1CCN[C@@H]1C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-4-13-10(12)9-8(7(2)3)5-6-11-9/h8-9,11H,2,4-6H2,1,3H3/t8?,9-/m0/s1
InChIKeyBTTOFKKRNATSEQ-GKAPJAKFSA-N
XLogP1.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate (CID 91586966) is ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate is C=C(C)C1CCN[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate?
The InChIKey is BTTOFKKRNATSEQ-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-13-10(12)9-8(7(2)3)5-6-11-9/h8-9,11H,2,4-6H2,1,3H3/t8?,9-/m0/s1.
What are the key properties of ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate?
ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91586966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).