(4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one

C81H101N5O15 — CID 158054750

IUPAC(4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
SMILESC/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(C)C/C=C/CCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CCCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC[C@H](C/C=C/CC(C)C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C21H29NO3.C19H25NO3.C14H17NO3.C14H15NO3.C13H15NO3/c1-4-18(13-9-8-10-16(2)3)20(23)22-19(15-25-21(22)24)14-17-11-6-5-7-12-17;1-15(2)9-5-3-8-12-18(21)20-17(14-23-19(20)22)13-16-10-6-4-7-11-16;2*1-2-6-13(16)15-12(10-18-14(15)17)9-11-7-4-3-5-8-11;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h5-9,11-12,16,18-19H,4,10,13-15H2,1-3H3;3-7,10-11,15,17H,8-9,12-14H2,1-2H3;3-5,7-8,12H,2,6,9-10H2,1H3;2-8,12H,9-10H2,1H3;3-7,11H,2,8-9H2,1H3/b9-8+;5-3+;;6-2+;/t18-,19-;17-;2*12-;11-/m11000/s1
InChIKeyFJXFNUZADQRYJD-JNJFFVOTSA-N
MW1384.72 g/mol
LogP15.07
Rot. Bonds25

About (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one (PubChem CID 158054750) has the molecular formula C81H101N5O15 and a molecular weight of 1384.72 g/mol. Its IUPAC name is (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
PubChem CID158054750
Molecular FormulaC81H101N5O15
Molecular Weight1384.72 g/mol
Exact Mass1383.73
IUPAC Name(4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
SMILESC/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(C)C/C=C/CCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CCCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC[C@H](C/C=C/CC(C)C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C21H29NO3.C19H25NO3.C14H17NO3.C14H15NO3.C13H15NO3/c1-4-18(13-9-8-10-16(2)3)20(23)22-19(15-25-21(22)24)14-17-11-6-5-7-12-17;1-15(2)9-5-3-8-12-18(21)20-17(14-23-19(20)22)13-16-10-6-4-7-11-16;2*1-2-6-13(16)15-12(10-18-14(15)17)9-11-7-4-3-5-8-11;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h5-9,11-12,16,18-19H,4,10,13-15H2,1-3H3;3-7,10-11,15,17H,8-9,12-14H2,1-2H3;3-5,7-8,12H,2,6,9-10H2,1H3;2-8,12H,9-10H2,1H3;3-7,11H,2,8-9H2,1H3/b9-8+;5-3+;;6-2+;/t18-,19-;17-;2*12-;11-/m11000/s1
InChIKeyFJXFNUZADQRYJD-JNJFFVOTSA-N
XLogP15.07
TPSA233.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.72
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one (CID 158054750) is (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one is C/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(C)C/C=C/CCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CCCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC[C@H](C/C=C/CC(C)C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one?
The InChIKey is FJXFNUZADQRYJD-JNJFFVOTSA-N. The full InChI is InChI=1S/C21H29NO3.C19H25NO3.C14H17NO3.C14H15NO3.C13H15NO3/c1-4-18(13-9-8-10-16(2)3)20(23)22-19(15-25-21(22)24)14-17-11-6-5-7-12-17;1-15(2)9-5-3-8-12-18(21)20-17(14-23-19(20)22)13-16-10-6-4-7-11-16;2*1-2-6-13(16)15-12(10-18-14(15)17)9-11-7-4-3-5-8-11;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h5-9,11-12,16,18-19H,4,10,13-15H2,1-3H3;3-7,10-11,15,17H,8-9,12-14H2,1-2H3;3-5,7-8,12H,2,6,9-10H2,1H3;2-8,12H,9-10H2,1H3;3-7,11H,2,8-9H2,1H3/b9-8+;5-3+;;6-2+;/t18-,19-;17-;2*12-;11-/m11000/s1.
What are the key properties of (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one has a molecular weight of 1384.72 g/mol, XLogP of 15.07, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-butanoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E,2R)-2-ethyl-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(E)-7-methyloct-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 158054750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).