(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one

C21H30N4O3 — CID 86586539

IUPAC(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCCCCC(CCCC)[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C21H30N4O3/c1-3-5-12-17(13-6-4-2)19(23-24-22)20(26)25-18(15-28-21(25)27)14-16-10-8-7-9-11-16/h7-11,17-19H,3-6,12-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyHYRDCKVCDMEXML-MOPGFXCFSA-N
MW386.50 g/mol
LogP5.25
Rot. Bonds11

About (4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one

(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 86586539) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID86586539
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCCCCC(CCCC)[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C21H30N4O3/c1-3-5-12-17(13-6-4-2)19(23-24-22)20(26)25-18(15-28-21(25)27)14-16-10-8-7-9-11-16/h7-11,17-19H,3-6,12-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyHYRDCKVCDMEXML-MOPGFXCFSA-N
XLogP5.25
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Launch Full Analysis

Related Compounds

[amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide
CID 172823304
(4S)-3-[(2R)-2-azidopropanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 15597778
(4R)-4-benzyl-3-[(2R)-2-fluoro-3-pentyloctanoyl]-1,3-oxazolidin-2-one
CID 177137934
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90686160
(4S)-3-[(2S)-2-azido-4-ethylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90856066
4-benzyl-3-(2-methyldecanoyl)-1,3-oxazolidin-2-one
CID 74430125
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4S)-3-[(2S)-2-azido-2-(1-methylcyclopentyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58208642
(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
(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58678655
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
tert-butyl (3R)-3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)heptanoate
CID 54302293

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 86586539) is (4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one is CCCCC(CCCC)[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is HYRDCKVCDMEXML-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-3-5-12-17(13-6-4-2)19(23-24-22)20(26)25-18(15-28-21(25)27)14-16-10-8-7-9-11-16/h7-11,17-19H,3-6,12-15H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one?
(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 386.50 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86586539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).