(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

C19H16N2O5 — CID 91059689

IUPAC(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H16N2O5/c22-18(10-9-15-7-4-8-16(11-15)21(24)25)20-17(13-26-19(20)23)12-14-5-2-1-3-6-14/h1-11,17H,12-13H2/t17-/m0/s1
InChIKeyRGHVJAKKOQRGEV-KRWDZBQOSA-N
MW352.35 g/mol
LogP3.20
Rot. Bonds5

About (4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 91059689) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID91059689
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H16N2O5/c22-18(10-9-15-7-4-8-16(11-15)21(24)25)20-17(13-26-19(20)23)12-14-5-2-1-3-6-14/h1-11,17H,12-13H2/t17-/m0/s1
InChIKeyRGHVJAKKOQRGEV-KRWDZBQOSA-N
XLogP3.20
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
CID 68917235
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
(4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 138666361
(E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 47091880
4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
CID 67211799
(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 170696045
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
(4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 102459011
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
(4S)-4-benzyl-3-[(E)-3-(3-methylimidazol-4-yl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 171755865
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (CID 91059689) is (4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is O=C(C=Cc1cccc([N+](=O)[O-])c1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is RGHVJAKKOQRGEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-18(10-9-15-7-4-8-16(11-15)21(24)25)20-17(13-26-19(20)23)12-14-5-2-1-3-6-14/h1-11,17H,12-13H2/t17-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 352.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 91059689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).