(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

C22H22N2O4 — CID 11257444

IUPAC(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@H]2CC(c3ccccc3)=NO2)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-22(2)19(13-15-9-5-3-6-10-15)24(21(26)27-22)20(25)18-14-17(23-28-18)16-11-7-4-8-12-16/h3-12,18-19H,13-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyMUTAXCUBSQZWEK-OALUTQOASA-N
MW378.43 g/mol
LogP3.55
Rot. Bonds4

About (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 11257444) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
PubChem CID11257444
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@H]2CC(c3ccccc3)=NO2)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-22(2)19(13-15-9-5-3-6-10-15)24(21(26)27-22)20(25)18-14-17(23-28-18)16-11-7-4-8-12-16/h3-12,18-19H,13-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyMUTAXCUBSQZWEK-OALUTQOASA-N
XLogP3.55
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
CID 5308699
Ethyl 4-{[3-(2-fluorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1-piperazinecarboxylate
CID 17095819
N-cyclohexyl-3-(4-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619785
Methyl 1-[3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate
CID 16677762
[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methanone
CID 17095772
[3-(2-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methanone
CID 17095817
3-(4-fluorobenzyl)-N-methyl-N-(2-phenylethyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 45177526
3-(4-Fluorobenzyl)-5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-4,5-dihydroisoxazole
CID 45191345
3-(3-fluorobenzyl)-N-isopropyl-N-(2-methoxyethyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 118756314
3-[(4-fluorophenyl)methyl]-N-methyl-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 126463599
3-[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 10149601
3-[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10171601

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (CID 11257444) is (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)[C@@H]2CC(c3ccccc3)=NO2)[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is MUTAXCUBSQZWEK-OALUTQOASA-N. The full InChI is InChI=1S/C22H22N2O4/c1-22(2)19(13-15-9-5-3-6-10-15)24(21(26)27-22)20(25)18-14-17(23-28-18)16-11-7-4-8-12-16/h3-12,18-19H,13-14H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 378.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11257444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).