(3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one

C22H26N4O2 — CID 13228791

IUPAC(3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one
SMILESCC(C)C[C@@H](COCc1ccccc1)N1C(=O)[C@H](N=[N+]=[N-])[C@@H]1c1ccccc1
InChIInChI=1S/C22H26N4O2/c1-16(2)13-19(15-28-14-17-9-5-3-6-10-17)26-21(18-11-7-4-8-12-18)20(22(26)27)24-25-23/h3-12,16,19-21H,13-15H2,1-2H3/t19-,20+,21-/m0/s1
InChIKeyPGAZXTNRFVHMRT-HBMCJLEFSA-N
MW378.48 g/mol
LogP4.88
Rot. Bonds9

About (3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one

(3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one (PubChem CID 13228791) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one
PubChem CID13228791
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one
SMILESCC(C)C[C@@H](COCc1ccccc1)N1C(=O)[C@H](N=[N+]=[N-])[C@@H]1c1ccccc1
InChIInChI=1S/C22H26N4O2/c1-16(2)13-19(15-28-14-17-9-5-3-6-10-17)26-21(18-11-7-4-8-12-18)20(22(26)27)24-25-23/h3-12,16,19-21H,13-15H2,1-2H3/t19-,20+,21-/m0/s1
InChIKeyPGAZXTNRFVHMRT-HBMCJLEFSA-N
XLogP4.88
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)acetate
CID 44428418
(S)-benzyl 4-methyl-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanoate
CID 44428420
Benzyl 1-[2-(butylamino)-2-oxo-1-phenyl-ethyl]-4-oxo-azetidine-2-carboxylate
CID 5278774
1-[(Methoxycarbonylmethyl-carbamoyl)-phenyl-methyl]-4-oxo-azetidine-2-carboxylic acid benzyl ester
CID 5278795
Benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-3-methyl-4-oxoazetidine-2-carboxylate
CID 44402808
Benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenyl-ethyl]-4-oxo-azetidine-2-carboxylate
CID 5278793
(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
(3S,4S)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10617763
(3S,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 134835524
N-[(1R)-1-phenylethyl]-N-[(2R,3R)-2-phenyloxetan-3-yl]acetamide
CID 15349921
benzyl (2R,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 134924045
(3R,4R)-3-methyl-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 102376897

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one (CID 13228791) is (3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one is CC(C)C[C@@H](COCc1ccccc1)N1C(=O)[C@H](N=[N+]=[N-])[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one?
The InChIKey is PGAZXTNRFVHMRT-HBMCJLEFSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16(2)13-19(15-28-14-17-9-5-3-6-10-17)26-21(18-11-7-4-8-12-18)20(22(26)27)24-25-23/h3-12,16,19-21H,13-15H2,1-2H3/t19-,20+,21-/m0/s1.
What are the key properties of (3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one?
(3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one has a molecular weight of 378.48 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one is sourced from PubChem (CID 13228791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).