methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate

C16H25NO3 — CID 79006384

IUPACmethyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N2CCCC(C)(C)CC2)o1
InChIInChI=1S/C16H25NO3/c1-12(13-6-7-14(20-13)15(18)19-4)17-10-5-8-16(2,3)9-11-17/h6-7,12H,5,8-11H2,1-4H3
InChIKeyUEAJSJBYQFTFFG-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.64
Rot. Bonds3

About methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate

methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate (PubChem CID 79006384) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate
PubChem CID79006384
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N2CCCC(C)(C)CC2)o1
InChIInChI=1S/C16H25NO3/c1-12(13-6-7-14(20-13)15(18)19-4)17-10-5-8-16(2,3)9-11-17/h6-7,12H,5,8-11H2,1-4H3
InChIKeyUEAJSJBYQFTFFG-UHFFFAOYSA-N
XLogP3.64
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate
CID 107405158
methyl 5-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]furan-2-carboxylate
CID 112726879
methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate
CID 78920571
methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate
CID 146086787
methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate
CID 97333304
methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate
CID 97058450
methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate
CID 75445710
methyl 5-[1-[2-(2-hydroxyethyl)piperidin-1-yl]ethyl]furan-2-carboxylate
CID 79084701
methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate
CID 51939364
2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 65282810
methyl 5-[1-[(2,2-dimethylcyclopentyl)amino]ethyl]furan-2-carboxylate
CID 103256680
methyl 5-[(1R)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate
CID 99780817

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate (CID 79006384) is methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)N2CCCC(C)(C)CC2)o1.
What is the InChIKey of methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate?
The InChIKey is UEAJSJBYQFTFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(13-6-7-14(20-13)15(18)19-4)17-10-5-8-16(2,3)9-11-17/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate?
methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate is sourced from PubChem (CID 79006384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).