(3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one

C15H19NO4 — CID 11000346

IUPAC(3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one
SMILESC#CCN1C(=O)[C@@](O)(C(=C)C=C)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H19NO4/c1-6-8-16-12(11-9-19-14(4,5)20-11)15(18,13(16)17)10(3)7-2/h1,7,11-12,18H,2-3,8-9H2,4-5H3/t11-,12+,15-/m1/s1
InChIKeyFMORQPUGNDYBLR-TYNCELHUSA-N
MW277.32 g/mol
LogP0.46
Rot. Bonds4

About (3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one

(3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one (PubChem CID 11000346) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one
PubChem CID11000346
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one
SMILESC#CCN1C(=O)[C@@](O)(C(=C)C=C)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H19NO4/c1-6-8-16-12(11-9-19-14(4,5)20-11)15(18,13(16)17)10(3)7-2/h1,7,11-12,18H,2-3,8-9H2,4-5H3/t11-,12+,15-/m1/s1
InChIKeyFMORQPUGNDYBLR-TYNCELHUSA-N
XLogP0.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one?
The IUPAC name of (3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one (CID 11000346) is (3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one is C#CCN1C(=O)[C@@](O)(C(=C)C=C)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one?
The InChIKey is FMORQPUGNDYBLR-TYNCELHUSA-N. The full InChI is InChI=1S/C15H19NO4/c1-6-8-16-12(11-9-19-14(4,5)20-11)15(18,13(16)17)10(3)7-2/h1,7,11-12,18H,2-3,8-9H2,4-5H3/t11-,12+,15-/m1/s1.
What are the key properties of (3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one?
(3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one has a molecular weight of 277.32 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-buta-1,3-dien-2-yl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-prop-2-ynylazetidin-2-one is sourced from PubChem (CID 11000346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).