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

C18H22N2O4 — CID 10019529

IUPAC(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCCC1=NOC(C(=O)N2C(=O)OC(C)(C)[C@@H]2Cc2ccccc2)C1
InChIInChI=1S/C18H22N2O4/c1-4-13-11-14(24-19-13)16(21)20-15(18(2,3)23-17(20)22)10-12-8-6-5-7-9-12/h5-9,14-15H,4,10-11H2,1-3H3/t14?,15-/m0/s1
InChIKeyXLQFDLSRTUQLRD-LOACHALJSA-N
MW330.38 g/mol
LogP2.91
Rot. Bonds4

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

(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 10019529) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID10019529
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCCC1=NOC(C(=O)N2C(=O)OC(C)(C)[C@@H]2Cc2ccccc2)C1
InChIInChI=1S/C18H22N2O4/c1-4-13-11-14(24-19-13)16(21)20-15(18(2,3)23-17(20)22)10-12-8-6-5-7-9-12/h5-9,14-15H,4,10-11H2,1-3H3/t14?,15-/m0/s1
InChIKeyXLQFDLSRTUQLRD-LOACHALJSA-N
XLogP2.91
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10361929
(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10201778
(4S)-4-benzyl-3-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11475314
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911573
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911629
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(3-propan-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911587
(4S)-4-benzyl-5,5-dimethyl-3-[(4R)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101271722
(4S)-4-benzyl-5,5-dimethyl-3-[(4S,5S)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101225192
(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11594357
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
2-benzyl-8-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97277141
4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 175084249

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one (CID 10019529) is (4S)-4-benzyl-3-(3-ethyl-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-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one is CCC1=NOC(C(=O)N2C(=O)OC(C)(C)[C@@H]2Cc2ccccc2)C1.
What is the InChIKey of (4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is XLQFDLSRTUQLRD-LOACHALJSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-13-11-14(24-19-13)16(21)20-15(18(2,3)23-17(20)22)10-12-8-6-5-7-9-12/h5-9,14-15H,4,10-11H2,1-3H3/t14?,15-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 330.38 g/mol, XLogP of 2.91, 4 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-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10019529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).