methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate

C15H23NO4 — CID 107405158

IUPACmethyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N2CCCC(C)(O)CC2)o1
InChIInChI=1S/C15H23NO4/c1-11(12-5-6-13(20-12)14(17)19-3)16-9-4-7-15(2,18)8-10-16/h5-6,11,18H,4,7-10H2,1-3H3
InChIKeyOXKWZPZRUNMIEV-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.36
Rot. Bonds3

About methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate

methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate (PubChem CID 107405158) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate
PubChem CID107405158
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N2CCCC(C)(O)CC2)o1
InChIInChI=1S/C15H23NO4/c1-11(12-5-6-13(20-12)14(17)19-3)16-9-4-7-15(2,18)8-10-16/h5-6,11,18H,4,7-10H2,1-3H3
InChIKeyOXKWZPZRUNMIEV-UHFFFAOYSA-N
XLogP2.36
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate
CID 79006384
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-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate
CID 51939364
4-methyl-1-(1-phenylethyl)azepan-4-ol
CID 107407753
methyl 5-[(1R)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate
CID 99780817
methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate
CID 99780816
5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid
CID 79083657

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate (CID 107405158) is methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)N2CCCC(C)(O)CC2)o1.
What is the InChIKey of methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate?
The InChIKey is OXKWZPZRUNMIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11(12-5-6-13(20-12)14(17)19-3)16-9-4-7-15(2,18)8-10-16/h5-6,11,18H,4,7-10H2,1-3H3.
What are the key properties of methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate?
methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate is sourced from PubChem (CID 107405158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).