(4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one

C13H21NO3 — CID 11310985

IUPAC(4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC(C)/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)(C)C
InChIInChI=1S/C13H21NO3/c1-9(2)6-7-11(15)14-10(13(3,4)5)8-17-12(14)16/h6-7,9-10H,8H2,1-5H3/b7-6+/t10-/m1/s1
InChIKeyJZYGMOHKEGGJTB-VQCYPWCPSA-N
MW239.31 g/mol
LogP2.59
Rot. Bonds2

About (4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 11310985) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID11310985
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC(C)/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)(C)C
InChIInChI=1S/C13H21NO3/c1-9(2)6-7-11(15)14-10(13(3,4)5)8-17-12(14)16/h6-7,9-10H,8H2,1-5H3/b7-6+/t10-/m1/s1
InChIKeyJZYGMOHKEGGJTB-VQCYPWCPSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one (CID 11310985) is (4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one is CC(C)/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)(C)C.
What is the InChIKey of (4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is JZYGMOHKEGGJTB-VQCYPWCPSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)6-7-11(15)14-10(13(3,4)5)8-17-12(14)16/h6-7,9-10H,8H2,1-5H3/b7-6+/t10-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 239.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11310985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).