(4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C15H17BrN4O3 — CID 11995499

IUPAC(4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](Br)[C@@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C15H17BrN4O3/c1-9(2)11-8-23-15(22)20(11)14(21)12(16)13(18-19-17)10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyWPPXEQFXYRASHF-AGIUHOORSA-N
MW381.23 g/mol
LogP3.80
Rot. Bonds5

About (4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11995499) has the molecular formula C15H17BrN4O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11995499
Molecular FormulaC15H17BrN4O3
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name(4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](Br)[C@@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C15H17BrN4O3/c1-9(2)11-8-23-15(22)20(11)14(21)12(16)13(18-19-17)10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyWPPXEQFXYRASHF-AGIUHOORSA-N
XLogP3.80
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 67883241
(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
(4S)-3-[(2R,3S)-2-methyl-3-phenyl-3-trimethylsilyloxypropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 24746063
3-(2-phenylselanylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22298317
(4S)-3-[(2S)-2-phenylselanylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23256057
(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10023128
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-phenylethane-1,2-dione
CID 11832186
(4S)-3-[(2R)-2-azidopropanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 15597778
(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44889097
(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
(3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione
CID 102516314

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11995499) is (4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](Br)[C@@H](N=[N+]=[N-])c1ccccc1.
What is the InChIKey of (4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is WPPXEQFXYRASHF-AGIUHOORSA-N. The full InChI is InChI=1S/C15H17BrN4O3/c1-9(2)11-8-23-15(22)20(11)14(21)12(16)13(18-19-17)10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t11-,12+,13+/m1/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 381.23 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11995499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).