(4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one

C22H21NO4 — CID 10594880

IUPAC(4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one
SMILESO=C(C#CCCOCc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H21NO4/c24-21(13-7-8-14-26-16-19-11-5-2-6-12-19)23-20(17-27-22(23)25)15-18-9-3-1-4-10-18/h1-6,9-12,20H,8,14-17H2/t20-/m0/s1
InChIKeyOVKGGUIFVHPTQX-FQEVSTJZSA-N
MW363.41 g/mol
LogP3.19
Rot. Bonds6

About (4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one (PubChem CID 10594880) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one
PubChem CID10594880
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one
SMILESO=C(C#CCCOCc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H21NO4/c24-21(13-7-8-14-26-16-19-11-5-2-6-12-19)23-20(17-27-22(23)25)15-18-9-3-1-4-10-18/h1-6,9-12,20H,8,14-17H2/t20-/m0/s1
InChIKeyOVKGGUIFVHPTQX-FQEVSTJZSA-N
XLogP3.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one
CID 10243489
(4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one
CID 135041190
(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11661446
(4S)-4-benzyl-3-pent-4-ynoyl-1,3-oxazolidin-2-one
CID 102401586
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid
CID 161389702
benzyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 70043070
benzyl (3R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 18658173

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one (CID 10594880) is (4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one is O=C(C#CCCOCc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one?
The InChIKey is OVKGGUIFVHPTQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21NO4/c24-21(13-7-8-14-26-16-19-11-5-2-6-12-19)23-20(17-27-22(23)25)15-18-9-3-1-4-10-18/h1-6,9-12,20H,8,14-17H2/t20-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one has a molecular weight of 363.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 10594880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).