prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate

C9H13NO4 — CID 138698761

IUPACprop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate
SMILESC=CCOC(=O)N1C(=O)COC[C@@H]1C
InChIInChI=1S/C9H13NO4/c1-3-4-14-9(12)10-7(2)5-13-6-8(10)11/h3,7H,1,4-6H2,2H3/t7-/m0/s1
InChIKeyTYJYHPMWXGWYQC-ZETCQYMHSA-N
MW199.21 g/mol
LogP0.56
Rot. Bonds2

About prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate

prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate (PubChem CID 138698761) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate
PubChem CID138698761
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameprop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate
SMILESC=CCOC(=O)N1C(=O)COC[C@@H]1C
InChIInChI=1S/C9H13NO4/c1-3-4-14-9(12)10-7(2)5-13-6-8(10)11/h3,7H,1,4-6H2,2H3/t7-/m0/s1
InChIKeyTYJYHPMWXGWYQC-ZETCQYMHSA-N
XLogP0.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.56
H-Bond Donors ≤ 50
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 prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate?
The IUPAC name of prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate (CID 138698761) is prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate.
What is the SMILES notation for prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate?
The canonical SMILES for prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate is C=CCOC(=O)N1C(=O)COC[C@@H]1C.
What is the InChIKey of prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate?
The InChIKey is TYJYHPMWXGWYQC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO4/c1-3-4-14-9(12)10-7(2)5-13-6-8(10)11/h3,7H,1,4-6H2,2H3/t7-/m0/s1.
What are the key properties of prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate?
prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate has a molecular weight of 199.21 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S)-3-methyl-5-oxomorpholine-4-carboxylate is sourced from PubChem (CID 138698761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).