methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate

C13H23NO2 — CID 154721737

IUPACmethyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate
SMILESCC/C=C/[C@H](CC)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C13H23NO2/c1-4-6-8-11(5-2)14-10-7-9-12(14)13(15)16-3/h6,8,11-12H,4-5,7,9-10H2,1-3H3/b8-6+/t11-,12-/m0/s1
InChIKeyQAZKHASPRPQGDW-BIVWETNQSA-N
MW225.33 g/mol
LogP2.37
Rot. Bonds5

About methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate (PubChem CID 154721737) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate
PubChem CID154721737
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate
SMILESCC/C=C/[C@H](CC)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C13H23NO2/c1-4-6-8-11(5-2)14-10-7-9-12(14)13(15)16-3/h6,8,11-12H,4-5,7,9-10H2,1-3H3/b8-6+/t11-,12-/m0/s1
InChIKeyQAZKHASPRPQGDW-BIVWETNQSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate (CID 154721737) is methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate is CC/C=C/[C@H](CC)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate?
The InChIKey is QAZKHASPRPQGDW-BIVWETNQSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-6-8-11(5-2)14-10-7-9-12(14)13(15)16-3/h6,8,11-12H,4-5,7,9-10H2,1-3H3/b8-6+/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 154721737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).