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

C20H26N2O4 — CID 101225204

IUPAC(4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)C1=NO[C@H](C(=O)N2C(=O)OC(C)(C)[C@@H]2Cc2ccccc2)C1
InChIInChI=1S/C20H26N2O4/c1-19(2,3)15-12-14(26-21-15)17(23)22-16(20(4,5)25-18(22)24)11-13-9-7-6-8-10-13/h6-10,14,16H,11-12H2,1-5H3/t14-,16-/m0/s1
InChIKeyBJGOVJNBBVECEW-HOCLYGCPSA-N
MW358.44 g/mol
LogP3.55
Rot. Bonds3

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

(4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 101225204) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID101225204
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)C1=NO[C@H](C(=O)N2C(=O)OC(C)(C)[C@@H]2Cc2ccccc2)C1
InChIInChI=1S/C20H26N2O4/c1-19(2,3)15-12-14(26-21-15)17(23)22-16(20(4,5)25-18(22)24)11-13-9-7-6-8-10-13/h6-10,14,16H,11-12H2,1-5H3/t14-,16-/m0/s1
InChIKeyBJGOVJNBBVECEW-HOCLYGCPSA-N
XLogP3.55
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(S)-4-Benzyl-3-hexanoyl-2-oxazolidinone
CID 10612452
(S)-4-benzyl-3-(3,3-dimethylbutanoyl)oxazolidin-2-one
CID 15597775
(4R)-4-benzyl-3-(5-methylhex-5-enoyl)-1,3-oxazolidin-2-one
CID 59951666
methyl N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-N-methylglycinate
CID 45169386
3-(4-fluorobenzyl)-N-propyl-N-(tetrahydro-2-furanylmethyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 45190212
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
4,4-Diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10236800
(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 15537175
(4S)-4-cyclohepta-1,4-dien-1-yl-3-[(5Z)-5-(4-fluorophenyl)-5-methoxyiminopentanoyl]-1,3-oxazolidin-2-one
CID 132239110

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 101225204) is (4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one is CC(C)(C)C1=NO[C@H](C(=O)N2C(=O)OC(C)(C)[C@@H]2Cc2ccccc2)C1.
What is the InChIKey of (4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is BJGOVJNBBVECEW-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-19(2,3)15-12-14(26-21-15)17(23)22-16(20(4,5)25-18(22)24)11-13-9-7-6-8-10-13/h6-10,14,16H,11-12H2,1-5H3/t14-,16-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 358.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101225204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).