but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate

C13H21NO4 — CID 95177981

IUPACbut-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate
SMILESC=CCCOC(=O)[C@@H](C)NC(=O)C1CCOCC1
InChIInChI=1S/C13H21NO4/c1-3-4-7-18-13(16)10(2)14-12(15)11-5-8-17-9-6-11/h3,10-11H,1,4-9H2,2H3,(H,14,15)/t10-/m1/s1
InChIKeyZKYDAOWVOPZPQY-SNVBAGLBSA-N
MW255.31 g/mol
LogP1.04
Rot. Bonds6

About but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate

but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate (PubChem CID 95177981) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate.

Molecular Properties

Compound Namebut-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate
PubChem CID95177981
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namebut-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate
SMILESC=CCCOC(=O)[C@@H](C)NC(=O)C1CCOCC1
InChIInChI=1S/C13H21NO4/c1-3-4-7-18-13(16)10(2)14-12(15)11-5-8-17-9-6-11/h3,10-11H,1,4-9H2,2H3,(H,14,15)/t10-/m1/s1
InChIKeyZKYDAOWVOPZPQY-SNVBAGLBSA-N
XLogP1.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4-methylpentan-2-yl] (2S)-2-(oxane-4-carbonylamino)propanoate
CID 95177987
but-3-enyl (2R)-2-[(2-cyclopentylacetyl)amino]propanoate
CID 97003915
but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate
CID 95572887
ethyl 2-(cyclopropanecarbonylamino)propanoate
CID 58636709
N-(4-aminobutan-2-yl)oxane-4-carboxamide
CID 62905815
N-(1-chloropropan-2-yl)oxane-4-carboxamide
CID 114299496
pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 20836661
tridecyl (2S)-2-(cyclopentanecarbonylamino)propanoate
CID 20836982
tetradecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
CID 20836864
tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
CID 20836869
bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
N-(4-chlorobutan-2-yl)oxane-4-carboxamide
CID 83180658

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate?
The IUPAC name of but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate (CID 95177981) is but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate.
What is the SMILES notation for but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate?
The canonical SMILES for but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate is C=CCCOC(=O)[C@@H](C)NC(=O)C1CCOCC1.
What is the InChIKey of but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate?
The InChIKey is ZKYDAOWVOPZPQY-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-4-7-18-13(16)10(2)14-12(15)11-5-8-17-9-6-11/h3,10-11H,1,4-9H2,2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate?
but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate has a molecular weight of 255.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate is sourced from PubChem (CID 95177981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).