3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid

C12H16N2O4 — CID 63002732

IUPAC3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCNC(=O)CC2)oc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8-6-9(18-11(8)12(16)17)7-14-4-2-10(15)13-3-5-14/h6H,2-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyZLDUSESUROCQIY-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.61
Rot. Bonds3

About 3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid

3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 63002732) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid
PubChem CID63002732
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCNC(=O)CC2)oc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8-6-9(18-11(8)12(16)17)7-14-4-2-10(15)13-3-5-14/h6H,2-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyZLDUSESUROCQIY-UHFFFAOYSA-N
XLogP0.61
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid (CID 63002732) is 3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid is Cc1cc(CN2CCNC(=O)CC2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is ZLDUSESUROCQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-6-9(18-11(8)12(16)17)7-14-4-2-10(15)13-3-5-14/h6H,2-5,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid?
3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63002732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).