2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate

C14H19NO3 — CID 142384283

IUPAC2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate
SMILESC=C/C=C(\C=C/C)CN1C(=O)C[C@H]1CCOC=O
InChIInChI=1S/C14H19NO3/c1-3-5-12(6-4-2)10-15-13(9-14(15)17)7-8-18-11-16/h3-6,11,13H,1,7-10H2,2H3/b6-4-,12-5+/t13-/m1/s1
InChIKeyGKMSIOCBSBMMNJ-MUWIFMFTSA-N
MW249.31 g/mol
LogP1.84
Rot. Bonds8

About 2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate

2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate (PubChem CID 142384283) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate.

Molecular Properties

Compound Name2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate
PubChem CID142384283
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate
SMILESC=C/C=C(\C=C/C)CN1C(=O)C[C@H]1CCOC=O
InChIInChI=1S/C14H19NO3/c1-3-5-12(6-4-2)10-15-13(9-14(15)17)7-8-18-11-16/h3-6,11,13H,1,7-10H2,2H3/b6-4-,12-5+/t13-/m1/s1
InChIKeyGKMSIOCBSBMMNJ-MUWIFMFTSA-N
XLogP1.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.84
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate?
The IUPAC name of 2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate (CID 142384283) is 2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate.
What is the SMILES notation for 2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate?
The canonical SMILES for 2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate is C=C/C=C(\C=C/C)CN1C(=O)C[C@H]1CCOC=O.
What is the InChIKey of 2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate?
The InChIKey is GKMSIOCBSBMMNJ-MUWIFMFTSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-5-12(6-4-2)10-15-13(9-14(15)17)7-8-18-11-16/h3-6,11,13H,1,7-10H2,2H3/b6-4-,12-5+/t13-/m1/s1.
What are the key properties of 2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate?
2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate has a molecular weight of 249.31 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-oxo-1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidin-2-yl]ethyl formate is sourced from PubChem (CID 142384283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).