tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate

C17H29NO3 — CID 25098986

IUPACtert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate
SMILESCCCC/C=C/[C@H](C=O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-5-6-7-8-10-14(13-19)15-11-9-12-18(15)16(20)21-17(2,3)4/h8,10,13-15H,5-7,9,11-12H2,1-4H3/b10-8+/t14-,15-/m1/s1
InChIKeyUPSLIJYCIYCXGD-QSTFCLMHSA-N
MW295.42 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 25098986) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID25098986
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate
SMILESCCCC/C=C/[C@H](C=O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-5-6-7-8-10-14(13-19)15-11-9-12-18(15)16(20)21-17(2,3)4/h8,10,13-15H,5-7,9,11-12H2,1-4H3/b10-8+/t14-,15-/m1/s1
InChIKeyUPSLIJYCIYCXGD-QSTFCLMHSA-N
XLogP3.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate (CID 25098986) is tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate is CCCC/C=C/[C@H](C=O)[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is UPSLIJYCIYCXGD-QSTFCLMHSA-N. The full InChI is InChI=1S/C17H29NO3/c1-5-6-7-8-10-14(13-19)15-11-9-12-18(15)16(20)21-17(2,3)4/h8,10,13-15H,5-7,9,11-12H2,1-4H3/b10-8+/t14-,15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25098986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).