ethyl 3-aminoazepane-4-carboxylate

C9H18N2O2 — CID 155145528

IUPACethyl 3-aminoazepane-4-carboxylate
SMILESCCOC(=O)C1CCCNCC1N
InChIInChI=1S/C9H18N2O2/c1-2-13-9(12)7-4-3-5-11-6-8(7)10/h7-8,11H,2-6,10H2,1H3
InChIKeyAGEMCRYSFRMXIM-UHFFFAOYSA-N
MW186.25 g/mol
LogP-0.12
Rot. Bonds2

About ethyl 3-aminoazepane-4-carboxylate

ethyl 3-aminoazepane-4-carboxylate (PubChem CID 155145528) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 3-aminoazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-aminoazepane-4-carboxylate
PubChem CID155145528
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nameethyl 3-aminoazepane-4-carboxylate
SMILESCCOC(=O)C1CCCNCC1N
InChIInChI=1S/C9H18N2O2/c1-2-13-9(12)7-4-3-5-11-6-8(7)10/h7-8,11H,2-6,10H2,1H3
InChIKeyAGEMCRYSFRMXIM-UHFFFAOYSA-N
XLogP-0.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-aminoazepane-4-carboxylate?
The IUPAC name of ethyl 3-aminoazepane-4-carboxylate (CID 155145528) is ethyl 3-aminoazepane-4-carboxylate.
What is the SMILES notation for ethyl 3-aminoazepane-4-carboxylate?
The canonical SMILES for ethyl 3-aminoazepane-4-carboxylate is CCOC(=O)C1CCCNCC1N.
What is the InChIKey of ethyl 3-aminoazepane-4-carboxylate?
The InChIKey is AGEMCRYSFRMXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-13-9(12)7-4-3-5-11-6-8(7)10/h7-8,11H,2-6,10H2,1H3.
What are the key properties of ethyl 3-aminoazepane-4-carboxylate?
ethyl 3-aminoazepane-4-carboxylate has a molecular weight of 186.25 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-aminoazepane-4-carboxylate is sourced from PubChem (CID 155145528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).