(4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one

C22H21NO4 — CID 100995557

IUPAC(4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one
SMILESCC1=C(C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C22H21NO4/c1-12-17-14-7-8-15(10-14)19(17)20(24)18(12)21(25)23-16(11-27-22(23)26)9-13-5-3-2-4-6-13/h2-8,14-17,19H,9-11H2,1H3/t14?,15?,16-,17?,19?/m0/s1
InChIKeyJGOPULMPVYLCJG-PVMITTFQSA-N
MW363.41 g/mol
LogP2.91
Rot. Bonds3

About (4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one (PubChem CID 100995557) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one
PubChem CID100995557
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one
SMILESCC1=C(C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C22H21NO4/c1-12-17-14-7-8-15(10-14)19(17)20(24)18(12)21(25)23-16(11-27-22(23)26)9-13-5-3-2-4-6-13/h2-8,14-17,19H,9-11H2,1H3/t14?,15?,16-,17?,19?/m0/s1
InChIKeyJGOPULMPVYLCJG-PVMITTFQSA-N
XLogP2.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4S)-4-benzyl-3-[(1R,2R,6S,7S)-5-oxo-4-trimethylsilyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]-1,3-oxazolidin-2-one
CID 100995545
4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
(4R)-4-benzyl-3-(3-naphthalen-2-ylbicyclo[2.2.1]hept-5-ene-2-carbonyl)-1,3-oxazolidin-2-one
CID 154385440
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4R)-4-benzyl-3-[2-(2-ethylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 131876215
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one (CID 100995557) is (4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one is CC1=C(C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(=O)C2C3C=CC(C3)C12.
What is the InChIKey of (4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one?
The InChIKey is JGOPULMPVYLCJG-PVMITTFQSA-N. The full InChI is InChI=1S/C22H21NO4/c1-12-17-14-7-8-15(10-14)19(17)20(24)18(12)21(25)23-16(11-27-22(23)26)9-13-5-3-2-4-6-13/h2-8,14-17,19H,9-11H2,1H3/t14?,15?,16-,17?,19?/m0/s1.
What are the key properties of (4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one has a molecular weight of 363.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 100995557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).