2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid

C14H24N4O5 — CID 125310511

IUPAC2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN2CCN(CC1)CC2=O
InChIInChI=1S/C14H24N4O5/c19-12-9-15-1-2-16(10-13(20)21)3-4-17(11-14(22)23)6-8-18(12)7-5-15/h1-11H2,(H,20,21)(H,22,23)
InChIKeyDBYNHTDVIPODPK-UHFFFAOYSA-N
MW328.37 g/mol
LogP-2.08
Rot. Bonds4

About 2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid

2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid (PubChem CID 125310511) has the molecular formula C14H24N4O5 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid
PubChem CID125310511
Molecular FormulaC14H24N4O5
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN2CCN(CC1)CC2=O
InChIInChI=1S/C14H24N4O5/c19-12-9-15-1-2-16(10-13(20)21)3-4-17(11-14(22)23)6-8-18(12)7-5-15/h1-11H2,(H,20,21)(H,22,23)
InChIKeyDBYNHTDVIPODPK-UHFFFAOYSA-N
XLogP-2.08
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid (CID 125310511) is 2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN2CCN(CC1)CC2=O.
What is the InChIKey of 2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid?
The InChIKey is DBYNHTDVIPODPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O5/c19-12-9-15-1-2-16(10-13(20)21)3-4-17(11-14(22)23)6-8-18(12)7-5-15/h1-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid?
2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid has a molecular weight of 328.37 g/mol, XLogP of -2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-11-oxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]acetic acid is sourced from PubChem (CID 125310511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).