(3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one

C22H21NO4 — CID 100990405

IUPAC(3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one
SMILESO=C1C=CO[C@@H]([C@H]2[C@@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)C1
InChIInChI=1S/C22H21NO4/c24-18-11-12-26-19(13-18)20-21(27-15-17-9-5-2-6-10-17)22(25)23(20)14-16-7-3-1-4-8-16/h1-12,19-21H,13-15H2/t19-,20+,21-/m1/s1
InChIKeyYOKDOOOSRZFVNC-QHAWAJNXSA-N
MW363.41 g/mol
LogP2.85
Rot. Bonds6

About (3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one

(3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one (PubChem CID 100990405) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one
PubChem CID100990405
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one
SMILESO=C1C=CO[C@@H]([C@H]2[C@@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)C1
InChIInChI=1S/C22H21NO4/c24-18-11-12-26-19(13-18)20-21(27-15-17-9-5-2-6-10-17)22(25)23(20)14-16-7-3-1-4-8-16/h1-12,19-21H,13-15H2/t19-,20+,21-/m1/s1
InChIKeyYOKDOOOSRZFVNC-QHAWAJNXSA-N
XLogP2.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-benzyl-4-ethenyl-3-phenylmethoxyazetidin-2-one
CID 101115524
(3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one
CID 102175178
(3S,4R)-1-benzyl-3-phenylmethoxy-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]azetidin-2-one
CID 10720041
(2R)-2-(2-phenylethyl)-2,3-dihydropyran-4-one
CID 11171675
(4R,5S)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060614
(4R,5R)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060621
2-(3-phenylmethoxypropyl)-2,3-dihydropyran-4-one
CID 11075746
2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one
CID 177460462
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
CID 10948526
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one
CID 10046868

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one (CID 100990405) is (3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one is O=C1C=CO[C@@H]([C@H]2[C@@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)C1.
What is the InChIKey of (3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one?
The InChIKey is YOKDOOOSRZFVNC-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H21NO4/c24-18-11-12-26-19(13-18)20-21(27-15-17-9-5-2-6-10-17)22(25)23(20)14-16-7-3-1-4-8-16/h1-12,19-21H,13-15H2/t19-,20+,21-/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one?
(3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 363.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 100990405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).