prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate

C13H24N2O2 — CID 82243701

IUPACprop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate
SMILESC=CCOC(=O)N1CCCNC(CC(C)C)C1
InChIInChI=1S/C13H24N2O2/c1-4-8-17-13(16)15-7-5-6-14-12(10-15)9-11(2)3/h4,11-12,14H,1,5-10H2,2-3H3
InChIKeyMRRCGPNRCXSTQJ-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.02
Rot. Bonds4

About prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate

prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate (PubChem CID 82243701) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate
PubChem CID82243701
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nameprop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate
SMILESC=CCOC(=O)N1CCCNC(CC(C)C)C1
InChIInChI=1S/C13H24N2O2/c1-4-8-17-13(16)15-7-5-6-14-12(10-15)9-11(2)3/h4,11-12,14H,1,5-10H2,2-3H3
InChIKeyMRRCGPNRCXSTQJ-UHFFFAOYSA-N
XLogP2.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.02
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 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate (CID 82243701) is prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate is C=CCOC(=O)N1CCCNC(CC(C)C)C1.
What is the InChIKey of prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The InChIKey is MRRCGPNRCXSTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-8-17-13(16)15-7-5-6-14-12(10-15)9-11(2)3/h4,11-12,14H,1,5-10H2,2-3H3.
What are the key properties of prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 82243701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).