(4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C12H19NO3 — CID 71734647

IUPAC(4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C12H19NO3/c1-4-5-6-7-11(14)13-10(9(2)3)8-16-12(13)15/h6-7,9-10H,4-5,8H2,1-3H3/b7-6+/t10-/m1/s1
InChIKeyPNZYJBIBRPTISG-VQCYPWCPSA-N
MW225.29 g/mol
LogP2.35
Rot. Bonds4

About (4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71734647) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71734647
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C12H19NO3/c1-4-5-6-7-11(14)13-10(9(2)3)8-16-12(13)15/h6-7,9-10H,4-5,8H2,1-3H3/b7-6+/t10-/m1/s1
InChIKeyPNZYJBIBRPTISG-VQCYPWCPSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.35
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)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71734647) is (4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCC/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is PNZYJBIBRPTISG-VQCYPWCPSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-5-6-7-11(14)13-10(9(2)3)8-16-12(13)15/h6-7,9-10H,4-5,8H2,1-3H3/b7-6+/t10-/m1/s1.
What are the key properties of (4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 225.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-hex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71734647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).