(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one

C13H21NO3 — CID 91390959

IUPAC(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)CC=CC(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H21NO3/c1-9(2)6-5-7-12(15)14-11(10(3)4)8-17-13(14)16/h5,7,9-11H,6,8H2,1-4H3/t11-/m1/s1
InChIKeyUJEUIJVXFKIBAP-LLVKDONJSA-N
MW239.31 g/mol
LogP2.59
Rot. Bonds4

About (4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 91390959) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID91390959
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)CC=CC(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H21NO3/c1-9(2)6-5-7-12(15)14-11(10(3)4)8-17-13(14)16/h5,7,9-11H,6,8H2,1-4H3/t11-/m1/s1
InChIKeyUJEUIJVXFKIBAP-LLVKDONJSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90706229
3-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 175509313
1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione
CID 102321018
(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11053746
(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44889097
(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
(4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 11314073
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]ethylidenevanadium
CID 145149624
2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
CID 10444361
(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284
(4S)-4-propan-2-yl-3-(3,3,3-trideuterio-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 25239998
(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 45080957

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 91390959) is (4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)CC=CC(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is UJEUIJVXFKIBAP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)6-5-7-12(15)14-11(10(3)4)8-17-13(14)16/h5,7,9-11H,6,8H2,1-4H3/t11-/m1/s1.
What are the key properties of (4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 239.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 91390959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).