2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid

C14H19NO4 — CID 114217823

IUPAC2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid
SMILESCC1CCCCCN1C(=O)c1ccoc1CC(=O)O
InChIInChI=1S/C14H19NO4/c1-10-5-3-2-4-7-15(10)14(18)11-6-8-19-12(11)9-13(16)17/h6,8,10H,2-5,7,9H2,1H3,(H,16,17)
InChIKeyJPXOETFKXBHUDS-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.31
Rot. Bonds3

About 2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid

2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid (PubChem CID 114217823) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid
PubChem CID114217823
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid
SMILESCC1CCCCCN1C(=O)c1ccoc1CC(=O)O
InChIInChI=1S/C14H19NO4/c1-10-5-3-2-4-7-15(10)14(18)11-6-8-19-12(11)9-13(16)17/h6,8,10H,2-5,7,9H2,1H3,(H,16,17)
InChIKeyJPXOETFKXBHUDS-UHFFFAOYSA-N
XLogP2.31
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2,3-dimethylpiperidine-1-carbonyl)furan-2-yl]acetic acid
CID 114217804
2-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)furan-2-yl]acetic acid
CID 114217838
2-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)furan-2-yl]acetic acid
CID 114217784
(2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43186537
[2-(furan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 168525088
(2,4-difluorophenyl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 2347956
[(2R)-2-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
CID 13185578
(4-fluoro-2-iodophenyl)-(2-methylazepan-1-yl)methanone
CID 113236236
[2-(2-bromopropyl)piperidin-1-yl]-(2-ethylfuran-3-yl)methanone
CID 112748524
8-(2-methylpiperidine-1-carbonyl)naphthalene-1-carboxylic acid
CID 16772270
[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone
CID 116639120
(2,5-dimethylfuran-3-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 35523795

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid?
The IUPAC name of 2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid (CID 114217823) is 2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid?
The canonical SMILES for 2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid is CC1CCCCCN1C(=O)c1ccoc1CC(=O)O.
What is the InChIKey of 2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid?
The InChIKey is JPXOETFKXBHUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10-5-3-2-4-7-15(10)14(18)11-6-8-19-12(11)9-13(16)17/h6,8,10H,2-5,7,9H2,1H3,(H,16,17).
What are the key properties of 2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid?
2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylazepane-1-carbonyl)furan-2-yl]acetic acid is sourced from PubChem (CID 114217823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).