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

C14H21NO4 — CID 78920571

IUPACmethyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N2CCCOC(C)C2)o1
InChIInChI=1S/C14H21NO4/c1-10-9-15(7-4-8-18-10)11(2)12-5-6-13(19-12)14(16)17-3/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyAERKGEQYRCXWIY-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.24
Rot. Bonds3

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

methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate (PubChem CID 78920571) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate
PubChem CID78920571
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N2CCCOC(C)C2)o1
InChIInChI=1S/C14H21NO4/c1-10-9-15(7-4-8-18-10)11(2)12-5-6-13(19-12)14(16)17-3/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyAERKGEQYRCXWIY-UHFFFAOYSA-N
XLogP2.24
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate
CID 79006384
methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate
CID 107405158
methyl 2-(2-methyl-1,4-oxazepan-4-yl)propanoate
CID 62972695
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
methyl 5-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]furan-2-carboxylate
CID 112726879
methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate
CID 97333304
methyl 5-[1-(oxan-2-ylmethoxy)ethyl]furan-2-carboxylate
CID 79084595
methyl 5-[1-[2-(2-hydroxyethyl)piperidin-1-yl]ethyl]furan-2-carboxylate
CID 79084701
methyl 5-[1-(cyclopentylmethoxy)ethyl]furan-2-carboxylate
CID 79083634
5-[1-(3-hydroxypiperidin-1-yl)ethyl]furan-2-carboxylic acid
CID 79083924
5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid
CID 103535178

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate (CID 78920571) is methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)N2CCCOC(C)C2)o1.
What is the InChIKey of methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate?
The InChIKey is AERKGEQYRCXWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10-9-15(7-4-8-18-10)11(2)12-5-6-13(19-12)14(16)17-3/h5-6,10-11H,4,7-9H2,1-3H3.
What are the key properties of methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate?
methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate is sourced from PubChem (CID 78920571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).