(prop-2-enylamino) oxane-4-carboxylate

C9H15NO3 — CID 76854059

IUPAC(prop-2-enylamino) oxane-4-carboxylate
SMILESC=CCNOC(=O)C1CCOCC1
InChIInChI=1S/C9H15NO3/c1-2-5-10-13-9(11)8-3-6-12-7-4-8/h2,8,10H,1,3-7H2
InChIKeyJLWSMNXPHMBFEO-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.65
Rot. Bonds4

About (prop-2-enylamino) oxane-4-carboxylate

(prop-2-enylamino) oxane-4-carboxylate (PubChem CID 76854059) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (prop-2-enylamino) oxane-4-carboxylate.

Molecular Properties

Compound Name(prop-2-enylamino) oxane-4-carboxylate
PubChem CID76854059
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(prop-2-enylamino) oxane-4-carboxylate
SMILESC=CCNOC(=O)C1CCOCC1
InChIInChI=1S/C9H15NO3/c1-2-5-10-13-9(11)8-3-6-12-7-4-8/h2,8,10H,1,3-7H2
InChIKeyJLWSMNXPHMBFEO-UHFFFAOYSA-N
XLogP0.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.65
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(oxan-4-ylmethyl)-3-prop-2-enylurea
CID 108912891
cyclopropyl oxane-4-carboxylate
CID 23131614
amino oxane-4-carboxylate;hydrochloride
CID 75493001
1-(oxan-4-yl)hex-5-en-1-one
CID 65329267
methylaminomethyl oxane-4-carboxylate;hydrobromide
CID 175162839
oxan-4-ylmethyl oxane-4-carboxylate
CID 67654592
methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde
CID 158391626
oxane-4-carbonyl fluoride
CID 142990314
N-(oxan-4-yl)but-3-enamide
CID 134356735
N'-[[1-(oxan-4-yl)piperidin-4-yl]methyl]-N-prop-2-enyloxamide
CID 121109636
but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate
CID 95177981
2-[1-(oxan-4-yl)ethylamino]-N-prop-2-enylacetamide
CID 75483160

Frequently Asked Questions

What is the IUPAC name of (prop-2-enylamino) oxane-4-carboxylate?
The IUPAC name of (prop-2-enylamino) oxane-4-carboxylate (CID 76854059) is (prop-2-enylamino) oxane-4-carboxylate.
What is the SMILES notation for (prop-2-enylamino) oxane-4-carboxylate?
The canonical SMILES for (prop-2-enylamino) oxane-4-carboxylate is C=CCNOC(=O)C1CCOCC1.
What is the InChIKey of (prop-2-enylamino) oxane-4-carboxylate?
The InChIKey is JLWSMNXPHMBFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-5-10-13-9(11)8-3-6-12-7-4-8/h2,8,10H,1,3-7H2.
What are the key properties of (prop-2-enylamino) oxane-4-carboxylate?
(prop-2-enylamino) oxane-4-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enylamino) oxane-4-carboxylate is sourced from PubChem (CID 76854059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).