propan-2-yl diazepane-1-carboxylate

C9H18N2O2 — CID 142097797

IUPACpropan-2-yl diazepane-1-carboxylate
SMILESCC(C)OC(=O)N1CCCCCN1
InChIInChI=1S/C9H18N2O2/c1-8(2)13-9(12)11-7-5-3-4-6-10-11/h8,10H,3-7H2,1-2H3
InChIKeyXTOIOLRQQNNUJA-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.52
Rot. Bonds1

About propan-2-yl diazepane-1-carboxylate

propan-2-yl diazepane-1-carboxylate (PubChem CID 142097797) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is propan-2-yl diazepane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl diazepane-1-carboxylate
PubChem CID142097797
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Namepropan-2-yl diazepane-1-carboxylate
SMILESCC(C)OC(=O)N1CCCCCN1
InChIInChI=1S/C9H18N2O2/c1-8(2)13-9(12)11-7-5-3-4-6-10-11/h8,10H,3-7H2,1-2H3
InChIKeyXTOIOLRQQNNUJA-UHFFFAOYSA-N
XLogP1.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl diazepane-1-carboxylate?
The IUPAC name of propan-2-yl diazepane-1-carboxylate (CID 142097797) is propan-2-yl diazepane-1-carboxylate.
What is the SMILES notation for propan-2-yl diazepane-1-carboxylate?
The canonical SMILES for propan-2-yl diazepane-1-carboxylate is CC(C)OC(=O)N1CCCCCN1.
What is the InChIKey of propan-2-yl diazepane-1-carboxylate?
The InChIKey is XTOIOLRQQNNUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-8(2)13-9(12)11-7-5-3-4-6-10-11/h8,10H,3-7H2,1-2H3.
What are the key properties of propan-2-yl diazepane-1-carboxylate?
propan-2-yl diazepane-1-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl diazepane-1-carboxylate is sourced from PubChem (CID 142097797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).