(4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one

C20H21N3O4 — CID 11268623

IUPAC(4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one
SMILESC=CC[C@H](NN1C(=O)OC[C@@H]1Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O4/c1-2-7-19(16-10-6-11-17(13-16)23(25)26)21-22-18(14-27-20(22)24)12-15-8-4-3-5-9-15/h2-6,8-11,13,18-19,21H,1,7,12,14H2/t18-,19-/m0/s1
InChIKeyVNMBITOFSVZAGH-OALUTQOASA-N
MW367.41 g/mol
LogP3.78
Rot. Bonds8

About (4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one (PubChem CID 11268623) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one
PubChem CID11268623
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one
SMILESC=CC[C@H](NN1C(=O)OC[C@@H]1Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O4/c1-2-7-19(16-10-6-11-17(13-16)23(25)26)21-22-18(14-27-20(22)24)12-15-8-4-3-5-9-15/h2-6,8-11,13,18-19,21H,1,7,12,14H2/t18-,19-/m0/s1
InChIKeyVNMBITOFSVZAGH-OALUTQOASA-N
XLogP3.78
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one (CID 11268623) is (4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one is C=CC[C@H](NN1C(=O)OC[C@@H]1Cc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one?
The InChIKey is VNMBITOFSVZAGH-OALUTQOASA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-7-19(16-10-6-11-17(13-16)23(25)26)21-22-18(14-27-20(22)24)12-15-8-4-3-5-9-15/h2-6,8-11,13,18-19,21H,1,7,12,14H2/t18-,19-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one has a molecular weight of 367.41 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11268623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).