(4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one

C20H20N4O4 — CID 99946142

IUPAC(4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@H](C)[C@H](N=[N+]=[N-])C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H20N4O4/c1-13(14-8-10-16(27-2)11-9-14)18(22-23-21)19(25)24-17(12-28-20(24)26)15-6-4-3-5-7-15/h3-11,13,17-18H,12H2,1-2H3/t13-,17+,18-/m0/s1
InChIKeyNZFYZLLMZQSARH-VHSSKADRSA-N
MW380.40 g/mol
LogP4.20
Rot. Bonds6

About (4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 99946142) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID99946142
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name(4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@H](C)[C@H](N=[N+]=[N-])C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H20N4O4/c1-13(14-8-10-16(27-2)11-9-14)18(22-23-21)19(25)24-17(12-28-20(24)26)15-6-4-3-5-7-15/h3-11,13,17-18H,12H2,1-2H3/t13-,17+,18-/m0/s1
InChIKeyNZFYZLLMZQSARH-VHSSKADRSA-N
XLogP4.20
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4R)-3-[2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 135238850
imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium
CID 126957979
(4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 58633410
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10023128
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10961002
(4S)-4-phenyl-3-[(2R)-2-[(1S)-1-phenylethyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 126708215
(2R,3R)-1,4-bis[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2,3-diphenylbutane-1,4-dione
CID 10482928
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10050025

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 99946142) is (4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one is COc1ccc([C@H](C)[C@H](N=[N+]=[N-])C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is NZFYZLLMZQSARH-VHSSKADRSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-13(14-8-10-16(27-2)11-9-14)18(22-23-21)19(25)24-17(12-28-20(24)26)15-6-4-3-5-7-15/h3-11,13,17-18H,12H2,1-2H3/t13-,17+,18-/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 380.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 99946142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).