prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate

C10H18N2O2 — CID 82241160

IUPACprop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate
SMILESC=CCOC(=O)N1CCCNCC1C
InChIInChI=1S/C10H18N2O2/c1-3-7-14-10(13)12-6-4-5-11-8-9(12)2/h3,9,11H,1,4-8H2,2H3
InChIKeyRTCAUHSVYJDNPK-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.99
Rot. Bonds2

About prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate

prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate (PubChem CID 82241160) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate
PubChem CID82241160
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nameprop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate
SMILESC=CCOC(=O)N1CCCNCC1C
InChIInChI=1S/C10H18N2O2/c1-3-7-14-10(13)12-6-4-5-11-8-9(12)2/h3,9,11H,1,4-8H2,2H3
InChIKeyRTCAUHSVYJDNPK-UHFFFAOYSA-N
XLogP0.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate (CID 82241160) is prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate is C=CCOC(=O)N1CCCNCC1C.
What is the InChIKey of prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is RTCAUHSVYJDNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-3-7-14-10(13)12-6-4-5-11-8-9(12)2/h3,9,11H,1,4-8H2,2H3.
What are the key properties of prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate?
prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 198.27 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 82241160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).