N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide

C9H13NO4 — CID 89005282

IUPACN-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide
SMILESC/C=C/[C@H]1OC(=O)OC[C@@H]1NC(C)=O
InChIInChI=1S/C9H13NO4/c1-3-4-8-7(10-6(2)11)5-13-9(12)14-8/h3-4,7-8H,5H2,1-2H3,(H,10,11)/b4-3+/t7-,8+/m0/s1
InChIKeyDITWASZPWYVJNZ-XMYQNILUSA-N
MW199.21 g/mol
LogP0.60
Rot. Bonds2

About N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide

N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide (PubChem CID 89005282) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide
PubChem CID89005282
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC NameN-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide
SMILESC/C=C/[C@H]1OC(=O)OC[C@@H]1NC(C)=O
InChIInChI=1S/C9H13NO4/c1-3-4-8-7(10-6(2)11)5-13-9(12)14-8/h3-4,7-8H,5H2,1-2H3,(H,10,11)/b4-3+/t7-,8+/m0/s1
InChIKeyDITWASZPWYVJNZ-XMYQNILUSA-N
XLogP0.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide?
The IUPAC name of N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide (CID 89005282) is N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide.
What is the SMILES notation for N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide?
The canonical SMILES for N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide is C/C=C/[C@H]1OC(=O)OC[C@@H]1NC(C)=O.
What is the InChIKey of N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide?
The InChIKey is DITWASZPWYVJNZ-XMYQNILUSA-N. The full InChI is InChI=1S/C9H13NO4/c1-3-4-8-7(10-6(2)11)5-13-9(12)14-8/h3-4,7-8H,5H2,1-2H3,(H,10,11)/b4-3+/t7-,8+/m0/s1.
What are the key properties of N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide?
N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide has a molecular weight of 199.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-2-oxo-4-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]acetamide is sourced from PubChem (CID 89005282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).