(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one

C18H22N4O4 — CID 58678655

IUPAC(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCC1([C@H](N=[N+]=[N-])C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)CCOCC1
InChIInChI=1S/C18H22N4O4/c1-18(7-9-25-10-8-18)15(20-21-19)16(23)22-14(12-26-17(22)24)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
InChIKeyUWMLPSWYRCCZPP-LSDHHAIUSA-N
MW358.40 g/mol
LogP3.07
Rot. Bonds5

About (4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 58678655) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID58678655
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCC1([C@H](N=[N+]=[N-])C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)CCOCC1
InChIInChI=1S/C18H22N4O4/c1-18(7-9-25-10-8-18)15(20-21-19)16(23)22-14(12-26-17(22)24)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
InChIKeyUWMLPSWYRCCZPP-LSDHHAIUSA-N
XLogP3.07
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.07
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'}

Analyze (4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[(2S)-2-azido-2-(1-methylcyclopentyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58208642
(4S)-3-[(2R)-2-azidopropanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 15597778
(4S)-3-[(2S)-2-azido-4-ethylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90856066
(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 86586539
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 157104392
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90686160
3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 57103896
3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 54221505
(4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 134564948
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one (CID 58678655) is (4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one is CC1([C@H](N=[N+]=[N-])C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)CCOCC1.
What is the InChIKey of (4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is UWMLPSWYRCCZPP-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(7-9-25-10-8-18)15(20-21-19)16(23)22-14(12-26-17(22)24)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 358.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58678655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).