(4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one

C19H23NO5 — CID 54515542

IUPAC(4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one
SMILESC=CCOC[C@@H](O)C(=CC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H23NO5/c1-3-10-24-13-17(21)16(4-2)18(22)20-15(12-25-19(20)23)11-14-8-6-5-7-9-14/h3-9,15,17,21H,1,10-13H2,2H3/t15-,17+/m0/s1
InChIKeyYMECXNGOBUIOTO-DOTOQJQBSA-N
MW345.40 g/mol
LogP2.09
Rot. Bonds8

About (4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 54515542) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID54515542
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name(4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one
SMILESC=CCOC[C@@H](O)C(=CC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H23NO5/c1-3-10-24-13-17(21)16(4-2)18(22)20-15(12-25-19(20)23)11-14-8-6-5-7-9-14/h3-9,15,17,21H,1,10-13H2,2H3/t15-,17+/m0/s1
InChIKeyYMECXNGOBUIOTO-DOTOQJQBSA-N
XLogP2.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one (CID 54515542) is (4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one is C=CCOC[C@@H](O)C(=CC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is YMECXNGOBUIOTO-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H23NO5/c1-3-10-24-13-17(21)16(4-2)18(22)20-15(12-25-19(20)23)11-14-8-6-5-7-9-14/h3-9,15,17,21H,1,10-13H2,2H3/t15-,17+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 345.40 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[2-[(1S)-1-hydroxy-2-prop-2-enoxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 54515542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).