tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate

C16H27NO4 — CID 10637760

IUPACtert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-9-12(14(18)20-7-2)13-10-8-11-17(13)15(19)21-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3/t12-,13+/m1/s1
InChIKeyCFMMAFKLXPLULN-OLZOCXBDSA-N
MW297.40 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 10637760) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID10637760
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-9-12(14(18)20-7-2)13-10-8-11-17(13)15(19)21-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3/t12-,13+/m1/s1
InChIKeyCFMMAFKLXPLULN-OLZOCXBDSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate (CID 10637760) is tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate is C=CC[C@@H](C(=O)OCC)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CFMMAFKLXPLULN-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-9-12(14(18)20-7-2)13-10-8-11-17(13)15(19)21-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10637760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).