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

C14H20N2O5 — CID 82323103

IUPAC5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)CCN1CCCN(Cc2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C14H20N2O5/c17-13(18)4-7-15-5-1-6-16(9-8-15)10-11-2-3-12(21-11)14(19)20/h2-3H,1,4-10H2,(H,17,18)(H,19,20)
InChIKeySKGOMPJCURWRHO-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.96
Rot. Bonds6

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

5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 82323103) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid
PubChem CID82323103
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)CCN1CCCN(Cc2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C14H20N2O5/c17-13(18)4-7-15-5-1-6-16(9-8-15)10-11-2-3-12(21-11)14(19)20/h2-3H,1,4-10H2,(H,17,18)(H,19,20)
InChIKeySKGOMPJCURWRHO-UHFFFAOYSA-N
XLogP0.96
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid (CID 82323103) is 5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid is O=C(O)CCN1CCCN(Cc2ccc(C(=O)O)o2)CC1.
What is the InChIKey of 5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is SKGOMPJCURWRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c17-13(18)4-7-15-5-1-6-16(9-8-15)10-11-2-3-12(21-11)14(19)20/h2-3H,1,4-10H2,(H,17,18)(H,19,20).
What are the key properties of 5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid?
5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82323103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).