methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate

C13H19NO3 — CID 51075342

IUPACmethyl 2-(azepan-1-ylmethyl)furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCCCCC1
InChIInChI=1S/C13H19NO3/c1-16-13(15)11-6-9-17-12(11)10-14-7-4-2-3-5-8-14/h6,9H,2-5,7-8,10H2,1H3
InChIKeyBQVVUTUURLRMGC-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.44
Rot. Bonds3

About methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate

methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate (PubChem CID 51075342) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(azepan-1-ylmethyl)furan-3-carboxylate
PubChem CID51075342
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-(azepan-1-ylmethyl)furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCCCCC1
InChIInChI=1S/C13H19NO3/c1-16-13(15)11-6-9-17-12(11)10-14-7-4-2-3-5-8-14/h6,9H,2-5,7-8,10H2,1H3
InChIKeyBQVVUTUURLRMGC-UHFFFAOYSA-N
XLogP2.44
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate?
The IUPAC name of methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate (CID 51075342) is methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate.
What is the SMILES notation for methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate?
The canonical SMILES for methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate is COC(=O)c1ccoc1CN1CCCCCC1.
What is the InChIKey of methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate?
The InChIKey is BQVVUTUURLRMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-16-13(15)11-6-9-17-12(11)10-14-7-4-2-3-5-8-14/h6,9H,2-5,7-8,10H2,1H3.
What are the key properties of methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate?
methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate is sourced from PubChem (CID 51075342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).