methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate

C12H19NO3 — CID 11299088

IUPACmethyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCCC/C=C/N1C(=O)CC[C@@H]1C(=O)OC
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-9-13-10(12(15)16-2)7-8-11(13)14/h6,9-10H,3-5,7-8H2,1-2H3/b9-6+/t10-/m1/s1
InChIKeyMBJZGWSZXRGLIJ-OLKPEBQYSA-N
MW225.29 g/mol
LogP1.85
Rot. Bonds5

About methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate

methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 11299088) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID11299088
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCCC/C=C/N1C(=O)CC[C@@H]1C(=O)OC
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-9-13-10(12(15)16-2)7-8-11(13)14/h6,9-10H,3-5,7-8H2,1-2H3/b9-6+/t10-/m1/s1
InChIKeyMBJZGWSZXRGLIJ-OLKPEBQYSA-N
XLogP1.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 59074453
CID 59074453
methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
methyl 1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxylate
CID 13458635
methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
CID 10583885
methyl (2R)-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylate
CID 124604356
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate
CID 123723615
methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane
CID 158958204
methyl (2S)-5-oxo-1-(trimethylsilyloxymethyl)pyrrolidine-2-carboxylate
CID 10944700
methyl 1-(2-hydroxypropanoyl)-5-oxopyrrolidine-2-carboxylate
CID 91397358
[(E)-icos-15-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316362
[(E)-octadec-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316325

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate (CID 11299088) is methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate is CCCC/C=C/N1C(=O)CC[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is MBJZGWSZXRGLIJ-OLKPEBQYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-5-6-9-13-10(12(15)16-2)7-8-11(13)14/h6,9-10H,3-5,7-8H2,1-2H3/b9-6+/t10-/m1/s1.
What are the key properties of methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11299088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).