methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate

C13H19NO3 — CID 95632349

IUPACmethyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate
SMILESCOC(=O)CN1CCCCC[C@@H]1c1ccco1
InChIInChI=1S/C13H19NO3/c1-16-13(15)10-14-8-4-2-3-6-11(14)12-7-5-9-17-12/h5,7,9,11H,2-4,6,8,10H2,1H3/t11-/m1/s1
InChIKeyBZBWBOSVLYJHHU-LLVKDONJSA-N
MW237.30 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate

methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate (PubChem CID 95632349) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate
PubChem CID95632349
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate
SMILESCOC(=O)CN1CCCCC[C@@H]1c1ccco1
InChIInChI=1S/C13H19NO3/c1-16-13(15)10-14-8-4-2-3-6-11(14)12-7-5-9-17-12/h5,7,9,11H,2-4,6,8,10H2,1H3/t11-/m1/s1
InChIKeyBZBWBOSVLYJHHU-LLVKDONJSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]acetic acid
CID 42575452
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(2S)-2-(furan-2-yl)azepan-1-yl]ethanone
CID 124762588
(2S)-1-[(2S)-2-(furan-2-yl)azepan-1-yl]-3-methoxypropan-2-ol
CID 124616125
(2R)-2-(furan-2-yl)-1-propylpiperidine
CID 124500851
(2R)-2-(furan-2-yl)-1-(2-methylpropyl)piperidine
CID 124500855
(2S)-1-butyl-2-(furan-2-yl)piperidine
CID 124500858
N-[4-[acetyl(methyl)amino]phenyl]-2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetamide
CID 124853733
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453
tert-butyl (2S)-2-(furan-2-yl)piperidine-1-carboxylate
CID 124500862
methyl 2-[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 129362185
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate
CID 110667373

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate?
The IUPAC name of methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate (CID 95632349) is methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate is COC(=O)CN1CCCCC[C@@H]1c1ccco1.
What is the InChIKey of methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate?
The InChIKey is BZBWBOSVLYJHHU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO3/c1-16-13(15)10-14-8-4-2-3-6-11(14)12-7-5-9-17-12/h5,7,9,11H,2-4,6,8,10H2,1H3/t11-/m1/s1.
What are the key properties of methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate?
methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate has a molecular weight of 237.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-2-(furan-2-yl)azepan-1-yl]acetate is sourced from PubChem (CID 95632349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).