methyl 4-amino-1-methylazepane-4-carboxylate

C9H18N2O2 — CID 65075587

IUPACmethyl 4-amino-1-methylazepane-4-carboxylate
SMILESCOC(=O)C1(N)CCCN(C)CC1
InChIInChI=1S/C9H18N2O2/c1-11-6-3-4-9(10,5-7-11)8(12)13-2/h3-7,10H2,1-2H3
InChIKeyOYBGRMUMKUQYJF-UHFFFAOYSA-N
MW186.25 g/mol
LogP-0.03
Rot. Bonds1

About methyl 4-amino-1-methylazepane-4-carboxylate

methyl 4-amino-1-methylazepane-4-carboxylate (PubChem CID 65075587) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 4-amino-1-methylazepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-methylazepane-4-carboxylate
PubChem CID65075587
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Namemethyl 4-amino-1-methylazepane-4-carboxylate
SMILESCOC(=O)C1(N)CCCN(C)CC1
InChIInChI=1S/C9H18N2O2/c1-11-6-3-4-9(10,5-7-11)8(12)13-2/h3-7,10H2,1-2H3
InChIKeyOYBGRMUMKUQYJF-UHFFFAOYSA-N
XLogP-0.03
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-methylazepane-4-carboxylate?
The IUPAC name of methyl 4-amino-1-methylazepane-4-carboxylate (CID 65075587) is methyl 4-amino-1-methylazepane-4-carboxylate.
What is the SMILES notation for methyl 4-amino-1-methylazepane-4-carboxylate?
The canonical SMILES for methyl 4-amino-1-methylazepane-4-carboxylate is COC(=O)C1(N)CCCN(C)CC1.
What is the InChIKey of methyl 4-amino-1-methylazepane-4-carboxylate?
The InChIKey is OYBGRMUMKUQYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-11-6-3-4-9(10,5-7-11)8(12)13-2/h3-7,10H2,1-2H3.
What are the key properties of methyl 4-amino-1-methylazepane-4-carboxylate?
methyl 4-amino-1-methylazepane-4-carboxylate has a molecular weight of 186.25 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-methylazepane-4-carboxylate is sourced from PubChem (CID 65075587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).