(4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one

C101H112N6O18 — CID 162219808

IUPAC(4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)CCc2ccccc2)C(=O)OC1(C)C.CC(C)[C@H]1COC(=O)N1C(=O)CCc1ccccc1.CCC(=O)N1C(=O)OCC1Cc1ccccc1.C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccccc1.O=C(CCc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1.O=C(CCc1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/2C19H19NO3.C18H17NO3.C17H23NO3.C15H19NO3.C13H15NO3/c1-14-18(16-10-6-3-7-11-16)23-19(22)20(14)17(21)13-12-15-8-4-2-5-9-15;21-18(12-11-15-7-3-1-4-8-15)20-17(14-23-19(20)22)13-16-9-5-2-6-10-16;20-17(12-11-14-7-3-1-4-8-14)19-16(13-22-18(19)21)15-9-5-2-6-10-15;1-12(2)15-17(3,4)21-16(20)18(15)14(19)11-10-13-8-6-5-7-9-13;1-11(2)13-10-19-15(18)16(13)14(17)9-8-12-6-4-3-5-7-12;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h2-11,14,18H,12-13H2,1H3;1-10,17H,11-14H2;1-10,16H,11-13H2;5-9,12,15H,10-11H2,1-4H3;3-7,11,13H,8-10H2,1-2H3;3-7,11H,2,8-9H2,1H3/t14-,18-;17-;16-;15-;13-;/m00101./s1
InChIKeyZTYSLBMNUSGRAH-YBOOTTNCSA-N
MW1698.03 g/mol
LogP18.29
Rot. Bonds24

About (4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 162219808) has the molecular formula C101H112N6O18 and a molecular weight of 1698.03 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID162219808
Molecular FormulaC101H112N6O18
Molecular Weight1698.03 g/mol
Exact Mass1696.80
IUPAC Name(4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)CCc2ccccc2)C(=O)OC1(C)C.CC(C)[C@H]1COC(=O)N1C(=O)CCc1ccccc1.CCC(=O)N1C(=O)OCC1Cc1ccccc1.C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccccc1.O=C(CCc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1.O=C(CCc1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/2C19H19NO3.C18H17NO3.C17H23NO3.C15H19NO3.C13H15NO3/c1-14-18(16-10-6-3-7-11-16)23-19(22)20(14)17(21)13-12-15-8-4-2-5-9-15;21-18(12-11-15-7-3-1-4-8-15)20-17(14-23-19(20)22)13-16-9-5-2-6-10-16;20-17(12-11-14-7-3-1-4-8-14)19-16(13-22-18(19)21)15-9-5-2-6-10-15;1-12(2)15-17(3,4)21-16(20)18(15)14(19)11-10-13-8-6-5-7-9-13;1-11(2)13-10-19-15(18)16(13)14(17)9-8-12-6-4-3-5-7-12;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h2-11,14,18H,12-13H2,1H3;1-10,17H,11-14H2;1-10,16H,11-13H2;5-9,12,15H,10-11H2,1-4H3;3-7,11,13H,8-10H2,1-2H3;3-7,11H,2,8-9H2,1H3/t14-,18-;17-;16-;15-;13-;/m00101./s1
InChIKeyZTYSLBMNUSGRAH-YBOOTTNCSA-N
XLogP18.29
TPSA279.66 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001698.03
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 162219808) is (4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1N(C(=O)CCc2ccccc2)C(=O)OC1(C)C.CC(C)[C@H]1COC(=O)N1C(=O)CCc1ccccc1.CCC(=O)N1C(=O)OCC1Cc1ccccc1.C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccccc1.O=C(CCc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1.O=C(CCc1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is ZTYSLBMNUSGRAH-YBOOTTNCSA-N. The full InChI is InChI=1S/2C19H19NO3.C18H17NO3.C17H23NO3.C15H19NO3.C13H15NO3/c1-14-18(16-10-6-3-7-11-16)23-19(22)20(14)17(21)13-12-15-8-4-2-5-9-15;21-18(12-11-15-7-3-1-4-8-15)20-17(14-23-19(20)22)13-16-9-5-2-6-10-16;20-17(12-11-14-7-3-1-4-8-14)19-16(13-22-18(19)21)15-9-5-2-6-10-15;1-12(2)15-17(3,4)21-16(20)18(15)14(19)11-10-13-8-6-5-7-9-13;1-11(2)13-10-19-15(18)16(13)14(17)9-8-12-6-4-3-5-7-12;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h2-11,14,18H,12-13H2,1H3;1-10,17H,11-14H2;1-10,16H,11-13H2;5-9,12,15H,10-11H2,1-4H3;3-7,11,13H,8-10H2,1-2H3;3-7,11H,2,8-9H2,1H3/t14-,18-;17-;16-;15-;13-;/m00101./s1.
What are the key properties of (4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 1698.03 g/mol, XLogP of 18.29, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 162219808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).