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

C13H11NO3 — CID 135041190

IUPAC(4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one
SMILESC#CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H11NO3/c1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2/t11-/m0/s1
InChIKeyAHJOMNQORANACL-NSHDSACASA-N
MW229.24 g/mol
LogP1.21
Rot. Bonds2

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

(4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one (PubChem CID 135041190) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is (4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one
PubChem CID135041190
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name(4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one
SMILESC#CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H11NO3/c1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2/t11-/m0/s1
InChIKeyAHJOMNQORANACL-NSHDSACASA-N
XLogP1.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-pent-4-ynoyl-1,3-oxazolidin-2-one
CID 102401586
(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-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one
CID 10594880
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4S)-4-benzyl-3-(4-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 10592004

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one (CID 135041190) is (4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one is C#CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one?
The InChIKey is AHJOMNQORANACL-NSHDSACASA-N. The full InChI is InChI=1S/C13H11NO3/c1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2/t11-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one has a molecular weight of 229.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135041190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).