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

C17H16BrNO3 — CID 51040878

IUPAC(3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one
SMILESC=C=C(c1ccccc1)[C@@H](O)[C@H]1[C@@H](OC)C(=O)N1CC#CBr
InChIInChI=1S/C17H16BrNO3/c1-3-13(12-8-5-4-6-9-12)15(20)14-16(22-2)17(21)19(14)11-7-10-18/h4-6,8-9,14-16,20H,1,11H2,2H3/t14-,15+,16+/m0/s1
InChIKeyKYCFFONYHHBNHD-ARFHVFGLSA-N
MW362.22 g/mol
LogP1.80
Rot. Bonds5

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

(3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one (PubChem CID 51040878) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one
PubChem CID51040878
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name(3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one
SMILESC=C=C(c1ccccc1)[C@@H](O)[C@H]1[C@@H](OC)C(=O)N1CC#CBr
InChIInChI=1S/C17H16BrNO3/c1-3-13(12-8-5-4-6-9-12)15(20)14-16(22-2)17(21)19(14)11-7-10-18/h4-6,8-9,14-16,20H,1,11H2,2H3/t14-,15+,16+/m0/s1
InChIKeyKYCFFONYHHBNHD-ARFHVFGLSA-N
XLogP1.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one (CID 51040878) is (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-phenylbuta-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-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one is C=C=C(c1ccccc1)[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-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one?
The InChIKey is KYCFFONYHHBNHD-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-3-13(12-8-5-4-6-9-12)15(20)14-16(22-2)17(21)19(14)11-7-10-18/h4-6,8-9,14-16,20H,1,11H2,2H3/t14-,15+,16+/m0/s1.
What are the key properties of (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one?
(3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one has a molecular weight of 362.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-bromoprop-2-ynyl)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxyazetidin-2-one is sourced from PubChem (CID 51040878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).