(4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C18H23NO4 — CID 10710600

IUPAC(4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C(C)[C@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)[C@H](O)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-11(2)14-10-23-18(22)19(14)17(21)15(12(3)4)16(20)13-8-6-5-7-9-13/h5-9,11,14-16,20H,3,10H2,1-2,4H3/t14-,15+,16-/m1/s1
InChIKeyAJIMTJPSUMPEBV-OWCLPIDISA-N
MW317.39 g/mol
LogP2.92
Rot. Bonds5

About (4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10710600) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10710600
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C(C)[C@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)[C@H](O)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-11(2)14-10-23-18(22)19(14)17(21)15(12(3)4)16(20)13-8-6-5-7-9-13/h5-9,11,14-16,20H,3,10H2,1-2,4H3/t14-,15+,16-/m1/s1
InChIKeyAJIMTJPSUMPEBV-OWCLPIDISA-N
XLogP2.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10710600) is (4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is C=C(C)[C@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)[C@H](O)c1ccccc1.
What is the InChIKey of (4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is AJIMTJPSUMPEBV-OWCLPIDISA-N. The full InChI is InChI=1S/C18H23NO4/c1-11(2)14-10-23-18(22)19(14)17(21)15(12(3)4)16(20)13-8-6-5-7-9-13/h5-9,11,14-16,20H,3,10H2,1-2,4H3/t14-,15+,16-/m1/s1.
What are the key properties of (4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 317.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10710600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).