prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate

C11H19NO3 — CID 116636463

IUPACprop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate
SMILESC=CCOC(=O)N1CCCCCC1CO
InChIInChI=1S/C11H19NO3/c1-2-8-15-11(14)12-7-5-3-4-6-10(12)9-13/h2,10,13H,1,3-9H2
InChIKeyNXAOYLKWLJQTGA-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.55
Rot. Bonds3

About prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate

prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate (PubChem CID 116636463) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate
PubChem CID116636463
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameprop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate
SMILESC=CCOC(=O)N1CCCCCC1CO
InChIInChI=1S/C11H19NO3/c1-2-8-15-11(14)12-7-5-3-4-6-10(12)9-13/h2,10,13H,1,3-9H2
InChIKeyNXAOYLKWLJQTGA-UHFFFAOYSA-N
XLogP1.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Hydroxy-ethyl)-piperidine-1-carboxylic acid allyl ester
CID 9834336
prop-2-enyl (2S)-2-(hydroxymethyl)piperidine-1-carboxylate
CID 145294424
Prop-2-enyl 2-(hydroxymethyl)piperidine-1-carboxylate
CID 64281787
Prop-2-enyl 2-(3-hydroxypropyl)pyrrolidine-1-carboxylate
CID 64283174

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate?
The IUPAC name of prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate (CID 116636463) is prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate is C=CCOC(=O)N1CCCCCC1CO.
What is the InChIKey of prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate?
The InChIKey is NXAOYLKWLJQTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-8-15-11(14)12-7-5-3-4-6-10(12)9-13/h2,10,13H,1,3-9H2.
What are the key properties of prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate?
prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(hydroxymethyl)azepane-1-carboxylate is sourced from PubChem (CID 116636463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).