butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate

C13H19NO3 — CID 67696630

IUPACbutyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate
SMILESCCCCOC(=O)N1CCCc2ccoc2C1
InChIInChI=1S/C13H19NO3/c1-2-3-8-17-13(15)14-7-4-5-11-6-9-16-12(11)10-14/h6,9H,2-5,7-8,10H2,1H3
InChIKeyWXIMQBMPYYBYOO-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.96
Rot. Bonds3

About butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate

butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate (PubChem CID 67696630) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate.

Molecular Properties

Compound Namebutyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate
PubChem CID67696630
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namebutyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate
SMILESCCCCOC(=O)N1CCCc2ccoc2C1
InChIInChI=1S/C13H19NO3/c1-2-3-8-17-13(15)14-7-4-5-11-6-9-16-12(11)10-14/h6,9H,2-5,7-8,10H2,1H3
InChIKeyWXIMQBMPYYBYOO-UHFFFAOYSA-N
XLogP2.96
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-oxoazepane-1-carboxylate
CID 23137098
butyl aziridine-1-carboxylate
CID 12641
butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
CID 67072723
butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 150450633
2-methyl-2-phenyl-1-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one
CID 167859052
butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153154771
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
(6-methylpyridazin-3-yl)-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)methanone
CID 128714957
butyl 2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 72863884
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
(4-butoxycarbonylphenyl) piperidine-1-carboxylate
CID 13371959

Frequently Asked Questions

What is the IUPAC name of butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate?
The IUPAC name of butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate (CID 67696630) is butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate.
What is the SMILES notation for butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate?
The canonical SMILES for butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate is CCCCOC(=O)N1CCCc2ccoc2C1.
What is the InChIKey of butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate?
The InChIKey is WXIMQBMPYYBYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-8-17-13(15)14-7-4-5-11-6-9-16-12(11)10-14/h6,9H,2-5,7-8,10H2,1H3.
What are the key properties of butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate?
butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate is sourced from PubChem (CID 67696630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).