(4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one

C8H11NO2 — CID 11205875

IUPAC(4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC#CN1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C8H11NO2/c1-4-9-7(6(2)3)5-11-8(9)10/h1,6-7H,5H2,2-3H3/t7-/m1/s1
InChIKeyIYQAQSDSUOIYJW-SSDOTTSWSA-N
MW153.18 g/mol
LogP1.05
Rot. Bonds1

About (4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11205875) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11205875
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC#CN1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C8H11NO2/c1-4-9-7(6(2)3)5-11-8(9)10/h1,6-7H,5H2,2-3H3/t7-/m1/s1
InChIKeyIYQAQSDSUOIYJW-SSDOTTSWSA-N
XLogP1.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Isopropyl-3-propionyl-2-oxazolidinone
CID 190974
US10214537, Example 158
CID 57765494
(4R)-3-Propanoyl-4-(propan-2-yl)-1,3-oxazolidin-2-one
CID 643512
(S)-(+)-4-Isopropyl-3-propionyl-2-oxazolidinone
CID 853160
(4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11481480
lithium (4S)-4-propan-2-yl-1,3-oxazolidin-3-id-2-one
CID 10261139
N-acetyl-(4s)-isopropyl 2-oxazolidinone
CID 11126719
(4S)-3-methyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11355536
(4R)-3-methyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 58484579
(S)-4-Isopropyl-3-propioloyloxazolidin-2-one
CID 71768219
(4S)-3-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 132182255
(4S)-4-tert-butyl-3-methyl-1,3-oxazolidin-2-one
CID 132182260

Frequently Asked Questions

What is the IUPAC name of (4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11205875) is (4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one is C#CN1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is IYQAQSDSUOIYJW-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-9-7(6(2)3)5-11-8(9)10/h1,6-7H,5H2,2-3H3/t7-/m1/s1.
What are the key properties of (4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 153.18 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-ethynyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11205875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).