(3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one

C18H18BrNO4 — CID 51040879

IUPAC(3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one
SMILESC=C=C(c1ccc(OC)cc1)[C@@H](O)[C@H]1[C@@H](OC)C(=O)N1CC#CBr
InChIInChI=1S/C18H18BrNO4/c1-4-14(12-6-8-13(23-2)9-7-12)16(21)15-17(24-3)18(22)20(15)11-5-10-19/h6-9,15-17,21H,1,11H2,2-3H3/t15-,16+,17+/m0/s1
InChIKeyHJRVDJAEJYKGKF-GVDBMIGSSA-N
MW392.25 g/mol
LogP1.81
Rot. Bonds6

About (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one

(3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one (PubChem CID 51040879) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one
PubChem CID51040879
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name(3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one
SMILESC=C=C(c1ccc(OC)cc1)[C@@H](O)[C@H]1[C@@H](OC)C(=O)N1CC#CBr
InChIInChI=1S/C18H18BrNO4/c1-4-14(12-6-8-13(23-2)9-7-12)16(21)15-17(24-3)18(22)20(15)11-5-10-19/h6-9,15-17,21H,1,11H2,2-3H3/t15-,16+,17+/m0/s1
InChIKeyHJRVDJAEJYKGKF-GVDBMIGSSA-N
XLogP1.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one (CID 51040879) is (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one is C=C=C(c1ccc(OC)cc1)[C@@H](O)[C@H]1[C@@H](OC)C(=O)N1CC#CBr.
What is the InChIKey of (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one?
The InChIKey is HJRVDJAEJYKGKF-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-4-14(12-6-8-13(23-2)9-7-12)16(21)15-17(24-3)18(22)20(15)11-5-10-19/h6-9,15-17,21H,1,11H2,2-3H3/t15-,16+,17+/m0/s1.
What are the key properties of (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one?
(3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one has a molecular weight of 392.25 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-(4-methoxyphenyl)buta-2,3-dienyl]-3-methoxyazetidin-2-one is sourced from PubChem (CID 51040879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).